GENERAL INFO

Title: 000030321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -992.789759814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9020 2.0502 2.4123 6.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7125 -124.8162 -123.6045 5.5909 -13.5731 -10.2626

JOB |

Energies

Energy Value Units
SCF Done: -992.789770064 Eh
Zero-point correction 0.327580 Eh
Thermal correction to Energy 0.351190 Eh
Thermal correction to Enthalpy 0.352134 Eh
Thermal correction to Gibbs Free Energy 0.273944 Eh
Sum of electronic and zero-point Energies -992.462190 Eh
Sum of electronic and thermal Energies -992.438581 Eh
Sum of electronic and thermal Enthalpies -992.437636 Eh
Sum of electronic and thermal Free Energies -992.515826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5304 3.0627 -2.2102 6.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6407 -127.0374 -123.7402 -5.8511 -15.4527 7.5861

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