GENERAL INFO

Title: 000227560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4
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: -877.342348188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3899 0.0000 0.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6421 -106.2817 -109.4987 -0.0022 -1.2561 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -877.342330764 Eh
Zero-point correction 0.296240 Eh
Thermal correction to Energy 0.313392 Eh
Thermal correction to Enthalpy 0.314336 Eh
Thermal correction to Gibbs Free Energy 0.249209 Eh
Sum of electronic and zero-point Energies -877.046090 Eh
Sum of electronic and thermal Energies -877.028939 Eh
Sum of electronic and thermal Enthalpies -877.027994 Eh
Sum of electronic and thermal Free Energies -877.093122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3900 0.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5520 -109.5907 -106.4067 -1.2939 0.0022 0.0002

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