GENERAL INFO

Title: 000152270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -722.818437728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3994 -0.1924 1.2127 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7852 -83.3799 -82.9009 -17.8966 10.0538 1.7981

JOB |

Energies

Energy Value Units
SCF Done: -722.818447730 Eh
Zero-point correction 0.223544 Eh
Thermal correction to Energy 0.239796 Eh
Thermal correction to Enthalpy 0.240741 Eh
Thermal correction to Gibbs Free Energy 0.177777 Eh
Sum of electronic and zero-point Energies -722.594904 Eh
Sum of electronic and thermal Energies -722.578651 Eh
Sum of electronic and thermal Enthalpies -722.577707 Eh
Sum of electronic and thermal Free Energies -722.640671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3814 0.4765 1.1696 2.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3291 -85.0089 -81.9657 -20.1589 -4.2223 -1.0419

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