GENERAL INFO

Title: 000115090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 1 N 2 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: -897.856617393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1276 -3.4579 -1.3942 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0871 -109.7231 -106.3523 4.9602 -3.9867 6.3810

JOB |

Energies

Energy Value Units
SCF Done: -897.856596465 Eh
Zero-point correction 0.216068 Eh
Thermal correction to Energy 0.231185 Eh
Thermal correction to Enthalpy 0.232129 Eh
Thermal correction to Gibbs Free Energy 0.174014 Eh
Sum of electronic and zero-point Energies -897.640528 Eh
Sum of electronic and thermal Energies -897.625412 Eh
Sum of electronic and thermal Enthalpies -897.624468 Eh
Sum of electronic and thermal Free Energies -897.682582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4727 3.3798 -1.5064 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9298 -111.4262 -106.0991 4.2410 3.1534 -6.6882

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