GENERAL INFO

Title: 000294830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185947
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: -724.690387927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2448 -0.5933 -0.1435 1.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5232 -114.6908 -90.4073 15.4695 -0.0749 2.9859

JOB |

Energies

Energy Value Units
SCF Done: -724.690368030 Eh
Zero-point correction 0.239659 Eh
Thermal correction to Energy 0.254509 Eh
Thermal correction to Enthalpy 0.255454 Eh
Thermal correction to Gibbs Free Energy 0.197810 Eh
Sum of electronic and zero-point Energies -724.450709 Eh
Sum of electronic and thermal Energies -724.435859 Eh
Sum of electronic and thermal Enthalpies -724.434914 Eh
Sum of electronic and thermal Free Energies -724.492558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2229 -0.4872 0.4365 1.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7001 -113.1508 -92.4446 -14.1258 4.8726 7.1812

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