GENERAL INFO

Title: 000005792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -724.471073265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 -2.3195 1.2123 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7784 -94.3416 -95.6057 1.0733 -5.6311 -1.6575

JOB |

Energies

Energy Value Units
SCF Done: -724.471081371 Eh
Zero-point correction 0.227271 Eh
Thermal correction to Energy 0.240759 Eh
Thermal correction to Enthalpy 0.241703 Eh
Thermal correction to Gibbs Free Energy 0.184905 Eh
Sum of electronic and zero-point Energies -724.243810 Eh
Sum of electronic and thermal Energies -724.230323 Eh
Sum of electronic and thermal Enthalpies -724.229378 Eh
Sum of electronic and thermal Free Energies -724.286176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4621 1.9306 1.7089 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6218 -95.1630 -94.6288 0.6343 4.9689 2.2677

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