GENERAL INFO

Title: 000132292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 1 N 4 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: -1007.09334115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3830 -3.9088 -0.2514 4.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3008 -131.6903 -112.6265 -7.9589 -15.9656 -7.7877

JOB |

Energies

Energy Value Units
SCF Done: -1007.09333146 Eh
Zero-point correction 0.224833 Eh
Thermal correction to Energy 0.241213 Eh
Thermal correction to Enthalpy 0.242157 Eh
Thermal correction to Gibbs Free Energy 0.178162 Eh
Sum of electronic and zero-point Energies -1006.868498 Eh
Sum of electronic and thermal Energies -1006.852118 Eh
Sum of electronic and thermal Enthalpies -1006.851174 Eh
Sum of electronic and thermal Free Energies -1006.915170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4881 3.7417 -1.0180 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7256 -131.3064 -108.4660 -6.2037 16.0384 9.6932

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