GENERAL INFO

Title: 000193163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -647.336045082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3961 1.8666 -5.3043 7.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7409 -85.0250 -94.2780 4.1993 -3.3367 7.9176

JOB |

Energies

Energy Value Units
SCF Done: -647.336009766 Eh
Zero-point correction 0.204695 Eh
Thermal correction to Energy 0.218914 Eh
Thermal correction to Enthalpy 0.219858 Eh
Thermal correction to Gibbs Free Energy 0.162567 Eh
Sum of electronic and zero-point Energies -647.131314 Eh
Sum of electronic and thermal Energies -647.117096 Eh
Sum of electronic and thermal Enthalpies -647.116152 Eh
Sum of electronic and thermal Free Energies -647.173443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1861 -4.8574 -0.6732 7.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2707 -95.3938 -80.2398 11.9624 -3.4544 1.9899

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