GENERAL INFO

Title: 000072998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 3 O 1
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: -957.421910226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4165 3.1352 3.8236 4.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2899 -109.0551 -122.7646 -7.3551 -3.9114 -3.6239

JOB |

Energies

Energy Value Units
SCF Done: -957.421951258 Eh
Zero-point correction 0.291798 Eh
Thermal correction to Energy 0.310138 Eh
Thermal correction to Enthalpy 0.311082 Eh
Thermal correction to Gibbs Free Energy 0.242993 Eh
Sum of electronic and zero-point Energies -957.130154 Eh
Sum of electronic and thermal Energies -957.111813 Eh
Sum of electronic and thermal Enthalpies -957.110869 Eh
Sum of electronic and thermal Free Energies -957.178958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6069 -3.4913 -3.4738 4.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7041 -110.0754 -121.6085 7.0539 2.2035 -4.7643

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