GENERAL INFO

Title: 000248134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.717251017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1106 -1.2981 -0.4217 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4596 -81.2358 -96.4595 -1.5703 -0.3799 6.9157

JOB |

Energies

Energy Value Units
SCF Done: -724.717241460 Eh
Zero-point correction 0.239949 Eh
Thermal correction to Energy 0.255759 Eh
Thermal correction to Enthalpy 0.256703 Eh
Thermal correction to Gibbs Free Energy 0.194717 Eh
Sum of electronic and zero-point Energies -724.477293 Eh
Sum of electronic and thermal Energies -724.461483 Eh
Sum of electronic and thermal Enthalpies -724.460539 Eh
Sum of electronic and thermal Free Energies -724.522525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 1.3500 -0.0396 1.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7192 -78.3178 -99.1182 2.1212 0.0779 0.5862

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