GENERAL INFO

Title: 000091805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 1 N 1 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: -731.454433386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 1.3478 -0.0240 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0756 -100.5149 -89.8231 2.5430 -0.1438 0.3449

JOB |

Energies

Energy Value Units
SCF Done: -731.454439397 Eh
Zero-point correction 0.217059 Eh
Thermal correction to Energy 0.231016 Eh
Thermal correction to Enthalpy 0.231960 Eh
Thermal correction to Gibbs Free Energy 0.175687 Eh
Sum of electronic and zero-point Energies -731.237380 Eh
Sum of electronic and thermal Energies -731.223424 Eh
Sum of electronic and thermal Enthalpies -731.222479 Eh
Sum of electronic and thermal Free Energies -731.278752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5058 -1.3641 0.0006 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0270 -100.5829 -89.8129 -2.3222 0.0180 0.0419

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