GENERAL INFO

Title: 000213082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O4
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: -840.567905220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5502 -0.3375 0.4437 1.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9223 -107.3042 -95.7137 -5.6241 10.6042 17.6912

JOB |

Energies

Energy Value Units
SCF Done: -840.567852419 Eh
Zero-point correction 0.312790 Eh
Thermal correction to Energy 0.331088 Eh
Thermal correction to Enthalpy 0.332032 Eh
Thermal correction to Gibbs Free Energy 0.263451 Eh
Sum of electronic and zero-point Energies -840.255063 Eh
Sum of electronic and thermal Energies -840.236765 Eh
Sum of electronic and thermal Enthalpies -840.235821 Eh
Sum of electronic and thermal Free Energies -840.304401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3945 0.7603 -0.4373 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1790 -100.6331 -98.8779 7.7998 -15.9667 14.2741

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