GENERAL INFO

Title: 000221220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4
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: -954.697655156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -5.9796 -0.0003 5.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7340 -107.6453 -121.3308 -0.0032 0.0196 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -954.697655153 Eh
Zero-point correction 0.324515 Eh
Thermal correction to Energy 0.346595 Eh
Thermal correction to Enthalpy 0.347540 Eh
Thermal correction to Gibbs Free Energy 0.269123 Eh
Sum of electronic and zero-point Energies -954.373140 Eh
Sum of electronic and thermal Energies -954.351060 Eh
Sum of electronic and thermal Enthalpies -954.350116 Eh
Sum of electronic and thermal Free Energies -954.428532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.9796 -0.0002 5.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7340 -109.6999 -121.3308 -0.0002 0.0121 -0.0004

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