GENERAL INFO

Title: 000179485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110064
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: -724.443724707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4984 -2.0393 -1.9605 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8647 -79.8456 -104.8225 -3.3577 -0.1278 -4.1277

JOB |

Energies

Energy Value Units
SCF Done: -724.443729183 Eh
Zero-point correction 0.224968 Eh
Thermal correction to Energy 0.239372 Eh
Thermal correction to Enthalpy 0.240316 Eh
Thermal correction to Gibbs Free Energy 0.182978 Eh
Sum of electronic and zero-point Energies -724.218761 Eh
Sum of electronic and thermal Energies -724.204357 Eh
Sum of electronic and thermal Enthalpies -724.203413 Eh
Sum of electronic and thermal Free Energies -724.260752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3779 -2.1627 1.9779 3.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3036 -79.9786 -105.0220 4.2487 0.0198 3.7810

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