GENERAL INFO

Title: 000081929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52629
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: -723.465283150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6885 0.0000 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9177 -97.0609 -93.5984 0.0001 -0.2002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -723.465283184 Eh
Zero-point correction 0.219106 Eh
Thermal correction to Energy 0.232755 Eh
Thermal correction to Enthalpy 0.233699 Eh
Thermal correction to Gibbs Free Energy 0.176944 Eh
Sum of electronic and zero-point Energies -723.246177 Eh
Sum of electronic and thermal Energies -723.232528 Eh
Sum of electronic and thermal Enthalpies -723.231584 Eh
Sum of electronic and thermal Free Energies -723.288340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6885 0.0000 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9167 -97.2233 -93.5994 0.0000 -0.0181 -0.0002

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