GENERAL INFO

Title: 000178212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -959.082334217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 -0.9573 0.5639 1.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6532 -125.9698 -118.8580 3.4583 -0.2839 -6.2074

JOB |

Energies

Energy Value Units
SCF Done: -959.082330235 Eh
Zero-point correction 0.260018 Eh
Thermal correction to Energy 0.277700 Eh
Thermal correction to Enthalpy 0.278644 Eh
Thermal correction to Gibbs Free Energy 0.213870 Eh
Sum of electronic and zero-point Energies -958.822312 Eh
Sum of electronic and thermal Energies -958.804630 Eh
Sum of electronic and thermal Enthalpies -958.803686 Eh
Sum of electronic and thermal Free Energies -958.868460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 -0.9846 0.5144 1.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6646 -125.3598 -119.4667 3.4832 -0.4717 -6.5829

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