GENERAL INFO

Title: 000020810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -649.556561839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5143 -1.1616 -0.2458 4.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6534 -63.3895 -90.8029 0.8620 4.2644 0.9165

JOB |

Energies

Energy Value Units
SCF Done: -649.556559044 Eh
Zero-point correction 0.236397 Eh
Thermal correction to Energy 0.250845 Eh
Thermal correction to Enthalpy 0.251790 Eh
Thermal correction to Gibbs Free Energy 0.194457 Eh
Sum of electronic and zero-point Energies -649.320162 Eh
Sum of electronic and thermal Energies -649.305714 Eh
Sum of electronic and thermal Enthalpies -649.304769 Eh
Sum of electronic and thermal Free Energies -649.362102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4817 1.2712 -0.2926 4.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3934 -63.1427 -90.7234 -0.0238 -4.0227 -1.4531

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