GENERAL INFO

Title: 000176753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 3 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1118.86026153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 -2.3103 -3.8266 4.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1859 -128.8451 -134.6060 -6.5387 -8.7010 4.2363

JOB |

Energies

Energy Value Units
SCF Done: -1118.86023691 Eh
Zero-point correction 0.288399 Eh
Thermal correction to Energy 0.309738 Eh
Thermal correction to Enthalpy 0.310682 Eh
Thermal correction to Gibbs Free Energy 0.235265 Eh
Sum of electronic and zero-point Energies -1118.571838 Eh
Sum of electronic and thermal Energies -1118.550499 Eh
Sum of electronic and thermal Enthalpies -1118.549555 Eh
Sum of electronic and thermal Free Energies -1118.624972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 3.0790 -3.2403 4.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0167 -127.0842 -136.8145 -7.9122 6.2432 -2.4145

JOB |

Energies

Energy Value Units
SCF Done: -1118.86023691 Eh
Zero-point correction 0.288399 Eh
Thermal correction to Energy 0.309738 Eh
Thermal correction to Enthalpy 0.310682 Eh
Thermal correction to Gibbs Free Energy 0.235265 Eh
Sum of electronic and zero-point Energies -1118.571838 Eh
Sum of electronic and thermal Energies -1118.550499 Eh
Sum of electronic and thermal Enthalpies -1118.549555 Eh
Sum of electronic and thermal Free Energies -1118.624972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 3.0790 -3.2403 4.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0167 -127.0842 -136.8145 -7.9122 6.2432 -2.4145

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