GENERAL INFO

Title: 000095792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60647
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: -723.524947608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5266 4.4952 0.0001 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4078 -93.9921 -96.7672 -0.8134 -0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -723.524953454 Eh
Zero-point correction 0.218728 Eh
Thermal correction to Energy 0.231975 Eh
Thermal correction to Enthalpy 0.232919 Eh
Thermal correction to Gibbs Free Energy 0.178098 Eh
Sum of electronic and zero-point Energies -723.306225 Eh
Sum of electronic and thermal Energies -723.292979 Eh
Sum of electronic and thermal Enthalpies -723.292035 Eh
Sum of electronic and thermal Free Energies -723.346856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5559 -4.4852 -0.0001 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1306 -94.1058 -96.7673 -0.4337 0.0007 -0.0011

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