GENERAL INFO

Title: 000130640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75568
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: -647.311305113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2234 -1.7231 -3.4820 7.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5539 -80.3499 -81.1057 -0.5482 -7.7092 0.3401

JOB |

Energies

Energy Value Units
SCF Done: -647.311317157 Eh
Zero-point correction 0.203858 Eh
Thermal correction to Energy 0.217580 Eh
Thermal correction to Enthalpy 0.218524 Eh
Thermal correction to Gibbs Free Energy 0.162283 Eh
Sum of electronic and zero-point Energies -647.107460 Eh
Sum of electronic and thermal Energies -647.093737 Eh
Sum of electronic and thermal Enthalpies -647.092793 Eh
Sum of electronic and thermal Free Energies -647.149034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3923 2.3488 2.7290 7.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1673 -79.4468 -81.5720 1.5088 6.8532 0.7221

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