GENERAL INFO

Title: 000294504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186217
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: -877.393157579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3484 -104.4092 -127.7282 -2.4631 -7.5953 13.3443

JOB |

Energies

Energy Value Units
SCF Done: -877.393158322 Eh
Zero-point correction 0.292132 Eh
Thermal correction to Energy 0.311243 Eh
Thermal correction to Enthalpy 0.312188 Eh
Thermal correction to Gibbs Free Energy 0.242169 Eh
Sum of electronic and zero-point Energies -877.101027 Eh
Sum of electronic and thermal Energies -877.081915 Eh
Sum of electronic and thermal Enthalpies -877.080971 Eh
Sum of electronic and thermal Free Energies -877.150990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2844 -133.8458 -100.3550 -3.3000 5.8668 4.2952

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