GENERAL INFO

Title: 000104343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 4
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: -954.700472138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8048 0.7669 0.0043 5.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2436 -96.3564 -121.1468 -0.6954 1.0485 -0.9400

JOB |

Energies

Energy Value Units
SCF Done: -954.700468749 Eh
Zero-point correction 0.324627 Eh
Thermal correction to Energy 0.347107 Eh
Thermal correction to Enthalpy 0.348052 Eh
Thermal correction to Gibbs Free Energy 0.267522 Eh
Sum of electronic and zero-point Energies -954.375842 Eh
Sum of electronic and thermal Energies -954.353361 Eh
Sum of electronic and thermal Enthalpies -954.352417 Eh
Sum of electronic and thermal Free Energies -954.432947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7879 0.8813 0.0773 5.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4998 -96.2570 -121.1407 0.2847 0.4497 -0.6018

Report data Creative Commons License
This HTML file Creative Commons License