GENERAL INFO

Title: 000091854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58809
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: -649.527863416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1616 -5.6631 1.5145 5.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7897 -93.0392 -90.1100 8.5848 -0.6625 2.6200

JOB |

Energies

Energy Value Units
SCF Done: -649.527869197 Eh
Zero-point correction 0.234413 Eh
Thermal correction to Energy 0.248965 Eh
Thermal correction to Enthalpy 0.249909 Eh
Thermal correction to Gibbs Free Energy 0.192539 Eh
Sum of electronic and zero-point Energies -649.293456 Eh
Sum of electronic and thermal Energies -649.278904 Eh
Sum of electronic and thermal Enthalpies -649.277960 Eh
Sum of electronic and thermal Free Energies -649.335330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3049 -5.7256 1.1082 5.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4240 -94.4548 -89.6851 7.7038 -0.1709 2.2198

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