GENERAL INFO

Title: 000257225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.520704127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6293 1.0260 -0.7765 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8677 -95.7732 -86.6997 11.6518 5.9316 -1.8770

JOB |

Energies

Energy Value Units
SCF Done: -649.520654170 Eh
Zero-point correction 0.233145 Eh
Thermal correction to Energy 0.248180 Eh
Thermal correction to Enthalpy 0.249124 Eh
Thermal correction to Gibbs Free Energy 0.191180 Eh
Sum of electronic and zero-point Energies -649.287509 Eh
Sum of electronic and thermal Energies -649.272474 Eh
Sum of electronic and thermal Enthalpies -649.271530 Eh
Sum of electronic and thermal Free Energies -649.329475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6884 0.4947 -1.0472 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6018 -94.6662 -87.5612 12.9278 -1.4393 3.9148

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