GENERAL INFO

Title: 000186313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -1131.21875204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6452 4.8643 -2.1450 6.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1646 -158.2726 -145.9116 15.8868 8.4175 -6.6903

JOB |

Energies

Energy Value Units
SCF Done: -1131.21869946 Eh
Zero-point correction 0.409809 Eh
Thermal correction to Energy 0.435589 Eh
Thermal correction to Enthalpy 0.436533 Eh
Thermal correction to Gibbs Free Energy 0.348782 Eh
Sum of electronic and zero-point Energies -1130.808891 Eh
Sum of electronic and thermal Energies -1130.783111 Eh
Sum of electronic and thermal Enthalpies -1130.782166 Eh
Sum of electronic and thermal Free Energies -1130.869917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6058 -4.9494 -2.0121 6.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6821 -159.0075 -146.4429 15.6011 -8.3032 7.0232

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