GENERAL INFO

Title: 000226569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143894
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: -724.660607080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8721 -0.9603 0.9226 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9164 -98.8412 -95.7451 -11.2016 -0.7795 2.1431

JOB |

Energies

Energy Value Units
SCF Done: -724.660616743 Eh
Zero-point correction 0.239284 Eh
Thermal correction to Energy 0.254178 Eh
Thermal correction to Enthalpy 0.255122 Eh
Thermal correction to Gibbs Free Energy 0.196445 Eh
Sum of electronic and zero-point Energies -724.421333 Eh
Sum of electronic and thermal Energies -724.406438 Eh
Sum of electronic and thermal Enthalpies -724.405494 Eh
Sum of electronic and thermal Free Energies -724.464172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8891 -0.9461 0.8835 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5979 -99.3516 -95.5077 -10.5537 -1.1633 1.9153

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