GENERAL INFO

Title: 000235442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137331
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: -877.414856350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3643 3.4420 -0.8135 3.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0441 -95.5142 -105.1574 -13.9282 0.5609 0.4250

JOB |

Energies

Energy Value Units
SCF Done: -877.414841981 Eh
Zero-point correction 0.291653 Eh
Thermal correction to Energy 0.312065 Eh
Thermal correction to Enthalpy 0.313010 Eh
Thermal correction to Gibbs Free Energy 0.240828 Eh
Sum of electronic and zero-point Energies -877.123189 Eh
Sum of electronic and thermal Energies -877.102777 Eh
Sum of electronic and thermal Enthalpies -877.101832 Eh
Sum of electronic and thermal Free Energies -877.174014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5565 3.3963 0.8928 3.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5323 -96.9159 -104.7923 13.5802 0.9585 0.5053

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