GENERAL INFO

Title: 000064027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 2
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: -799.614500262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 -0.8231 0.4620 1.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1858 -103.8878 -102.6578 3.6740 -0.1787 4.6891

JOB |

Energies

Energy Value Units
SCF Done: -799.614500645 Eh
Zero-point correction 0.230523 Eh
Thermal correction to Energy 0.245055 Eh
Thermal correction to Enthalpy 0.245999 Eh
Thermal correction to Gibbs Free Energy 0.187895 Eh
Sum of electronic and zero-point Energies -799.383978 Eh
Sum of electronic and thermal Energies -799.369446 Eh
Sum of electronic and thermal Enthalpies -799.368502 Eh
Sum of electronic and thermal Free Energies -799.426605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0202 0.8353 -0.4751 1.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4683 -103.5684 -102.8807 -3.9226 0.2456 4.7518

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