GENERAL INFO

Title: 000131279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 2 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: -1055.33940755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2755 1.8091 0.2852 4.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2286 -131.1569 -119.1509 6.5551 2.3523 -2.5000

JOB |

Energies

Energy Value Units
SCF Done: -1055.33941677 Eh
Zero-point correction 0.258987 Eh
Thermal correction to Energy 0.277600 Eh
Thermal correction to Enthalpy 0.278544 Eh
Thermal correction to Gibbs Free Energy 0.209899 Eh
Sum of electronic and zero-point Energies -1055.080430 Eh
Sum of electronic and thermal Energies -1055.061817 Eh
Sum of electronic and thermal Enthalpies -1055.060872 Eh
Sum of electronic and thermal Free Energies -1055.129518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3306 -1.6459 0.4124 4.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9431 -131.5418 -119.2141 7.1833 -1.8297 2.7773

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