GENERAL INFO

Title: 000286998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191115
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: -953.464489693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1888 -0.5318 -2.8020 3.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3154 -117.6850 -112.0346 10.4008 6.7898 8.6782

JOB |

Energies

Energy Value Units
SCF Done: -953.464506438 Eh
Zero-point correction 0.303319 Eh
Thermal correction to Energy 0.323811 Eh
Thermal correction to Enthalpy 0.324755 Eh
Thermal correction to Gibbs Free Energy 0.251078 Eh
Sum of electronic and zero-point Energies -953.161188 Eh
Sum of electronic and thermal Energies -953.140695 Eh
Sum of electronic and thermal Enthalpies -953.139751 Eh
Sum of electronic and thermal Free Energies -953.213429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5544 -0.3861 3.0150 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0336 -123.8418 -114.0524 -6.2259 8.1377 -3.9658

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