GENERAL INFO

Title: 000138628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2
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: -723.500525176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3441 -2.3632 -0.1363 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1707 -86.6636 -97.0170 -6.9110 -0.1395 0.3869

JOB |

Energies

Energy Value Units
SCF Done: -723.500532255 Eh
Zero-point correction 0.218418 Eh
Thermal correction to Energy 0.232838 Eh
Thermal correction to Enthalpy 0.233782 Eh
Thermal correction to Gibbs Free Energy 0.174716 Eh
Sum of electronic and zero-point Energies -723.282114 Eh
Sum of electronic and thermal Energies -723.267695 Eh
Sum of electronic and thermal Enthalpies -723.266750 Eh
Sum of electronic and thermal Free Energies -723.325817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4189 2.3230 0.0009 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2274 -87.3667 -97.0286 6.1044 -0.0059 -0.0403

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