GENERAL INFO

Title: 000245058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148737
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: -877.276020389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 -5.3570 0.9137 5.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4113 -123.3724 -108.4623 -0.4378 -0.3119 1.7467

JOB |

Energies

Energy Value Units
SCF Done: -877.275972257 Eh
Zero-point correction 0.290427 Eh
Thermal correction to Energy 0.308297 Eh
Thermal correction to Enthalpy 0.309241 Eh
Thermal correction to Gibbs Free Energy 0.243860 Eh
Sum of electronic and zero-point Energies -876.985545 Eh
Sum of electronic and thermal Energies -876.967676 Eh
Sum of electronic and thermal Enthalpies -876.966731 Eh
Sum of electronic and thermal Free Energies -877.032112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7154 -5.3786 0.1214 5.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0665 -125.1177 -108.2493 -1.5625 -0.3644 -1.0700

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