GENERAL INFO

Title: 000020086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 4
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: -878.453581137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0129 0.7847 1.8028 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3903 -104.9901 -112.3893 6.5770 -6.6101 2.4945

JOB |

Energies

Energy Value Units
SCF Done: -878.453568055 Eh
Zero-point correction 0.311088 Eh
Thermal correction to Energy 0.331456 Eh
Thermal correction to Enthalpy 0.332400 Eh
Thermal correction to Gibbs Free Energy 0.253364 Eh
Sum of electronic and zero-point Energies -878.142480 Eh
Sum of electronic and thermal Energies -878.122112 Eh
Sum of electronic and thermal Enthalpies -878.121168 Eh
Sum of electronic and thermal Free Energies -878.200204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0032 0.9236 1.7417 2.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6816 -104.4337 -112.5090 6.0214 -7.3504 1.7438

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