GENERAL INFO

Title: 000070390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -725.586404285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4705 -0.5333 0.5969 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6564 -96.3019 -99.8297 1.1648 0.6136 0.5700

JOB |

Energies

Energy Value Units
SCF Done: -725.586393575 Eh
Zero-point correction 0.245604 Eh
Thermal correction to Energy 0.260703 Eh
Thermal correction to Enthalpy 0.261647 Eh
Thermal correction to Gibbs Free Energy 0.202736 Eh
Sum of electronic and zero-point Energies -725.340789 Eh
Sum of electronic and thermal Energies -725.325690 Eh
Sum of electronic and thermal Enthalpies -725.324746 Eh
Sum of electronic and thermal Free Energies -725.383658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4269 -0.8123 0.3258 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5558 -99.8881 -96.4016 0.8602 0.7194 -0.7572

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