GENERAL INFO

Title: 000073364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1189.02074305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0987 -2.1616 -0.1635 5.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6757 -146.2483 -165.7143 -11.0189 -1.1366 -8.2826

JOB |

Energies

Energy Value Units
SCF Done: -1189.02068400 Eh
Zero-point correction 0.470037 Eh
Thermal correction to Energy 0.498225 Eh
Thermal correction to Enthalpy 0.499169 Eh
Thermal correction to Gibbs Free Energy 0.407139 Eh
Sum of electronic and zero-point Energies -1188.550647 Eh
Sum of electronic and thermal Energies -1188.522459 Eh
Sum of electronic and thermal Enthalpies -1188.521515 Eh
Sum of electronic and thermal Free Energies -1188.613545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0594 -5.3696 0.8628 5.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4954 -167.4301 -166.4839 5.5492 6.0963 3.8375

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