GENERAL INFO

Title: 000075078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49355
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: -725.611593219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3290 0.3911 -0.4488 11.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9814 -98.4747 -98.7225 -14.8272 -5.8065 3.5620

JOB |

Energies

Energy Value Units
SCF Done: -725.611614789 Eh
Zero-point correction 0.246103 Eh
Thermal correction to Energy 0.261534 Eh
Thermal correction to Enthalpy 0.262478 Eh
Thermal correction to Gibbs Free Energy 0.202604 Eh
Sum of electronic and zero-point Energies -725.365512 Eh
Sum of electronic and thermal Energies -725.350081 Eh
Sum of electronic and thermal Enthalpies -725.349137 Eh
Sum of electronic and thermal Free Energies -725.409011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3375 0.4046 0.1061 11.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6175 -94.2926 -102.3752 14.2699 3.4006 -1.5665

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