GENERAL INFO

Title: 000277466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
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: -953.513016835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2788 2.8669 0.1664 3.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4187 -114.0767 -119.3624 0.7510 -0.1455 -1.8050

JOB |

Energies

Energy Value Units
SCF Done: -953.512981665 Eh
Zero-point correction 0.302090 Eh
Thermal correction to Energy 0.322226 Eh
Thermal correction to Enthalpy 0.323170 Eh
Thermal correction to Gibbs Free Energy 0.251176 Eh
Sum of electronic and zero-point Energies -953.210892 Eh
Sum of electronic and thermal Energies -953.190756 Eh
Sum of electronic and thermal Enthalpies -953.189812 Eh
Sum of electronic and thermal Free Energies -953.261806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3321 2.7562 0.6378 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1790 -113.8282 -119.8056 0.6853 0.4601 -0.9411

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