GENERAL INFO

Title: 000156952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -800.733918307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0084 -0.0001 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7700 -110.6011 -85.9927 -0.0090 -26.4180 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -800.733878343 Eh
Zero-point correction 0.248955 Eh
Thermal correction to Energy 0.265882 Eh
Thermal correction to Enthalpy 0.266826 Eh
Thermal correction to Gibbs Free Energy 0.201622 Eh
Sum of electronic and zero-point Energies -800.484924 Eh
Sum of electronic and thermal Energies -800.467996 Eh
Sum of electronic and thermal Enthalpies -800.467052 Eh
Sum of electronic and thermal Free Energies -800.532256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0084 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3473 -88.4206 -110.6029 25.6895 0.0123 0.0017

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