GENERAL INFO

Title: 000100381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81583
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: -647.338439334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3641 -3.4083 -0.8571 4.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1048 -91.3688 -73.9810 -3.7809 3.6121 0.5442

JOB |

Energies

Energy Value Units
SCF Done: -647.338448301 Eh
Zero-point correction 0.204792 Eh
Thermal correction to Energy 0.218645 Eh
Thermal correction to Enthalpy 0.219589 Eh
Thermal correction to Gibbs Free Energy 0.160107 Eh
Sum of electronic and zero-point Energies -647.133657 Eh
Sum of electronic and thermal Energies -647.119803 Eh
Sum of electronic and thermal Enthalpies -647.118859 Eh
Sum of electronic and thermal Free Energies -647.178341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5126 -3.1191 1.3778 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2680 -89.5074 -76.8007 3.8574 3.2947 3.5871

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