GENERAL INFO

Title: 000274321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170004
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: -954.691924801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 0.7831 0.0650 0.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4047 -113.8216 -123.3975 -0.0886 12.1760 -0.4435

JOB |

Energies

Energy Value Units
SCF Done: -954.691988863 Eh
Zero-point correction 0.327238 Eh
Thermal correction to Energy 0.348338 Eh
Thermal correction to Enthalpy 0.349282 Eh
Thermal correction to Gibbs Free Energy 0.274882 Eh
Sum of electronic and zero-point Energies -954.364751 Eh
Sum of electronic and thermal Energies -954.343651 Eh
Sum of electronic and thermal Enthalpies -954.342707 Eh
Sum of electronic and thermal Free Energies -954.417106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 0.7779 0.0338 0.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5299 -113.8726 -113.2560 0.2770 12.9278 0.1817

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