GENERAL INFO

Title: 000131209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.93027171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8287 -3.5616 3.0943 22.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
27.6202 -139.6184 -127.9172 -10.3597 6.9438 -3.7667

JOB |

Energies

Energy Value Units
SCF Done: -1058.93011983 Eh
Zero-point correction 0.469090 Eh
Thermal correction to Energy 0.492103 Eh
Thermal correction to Enthalpy 0.493047 Eh
Thermal correction to Gibbs Free Energy 0.415007 Eh
Sum of electronic and zero-point Energies -1058.461030 Eh
Sum of electronic and thermal Energies -1058.438017 Eh
Sum of electronic and thermal Enthalpies -1058.437073 Eh
Sum of electronic and thermal Free Energies -1058.515113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3623 -0.3246 3.6977 21.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5672 -138.3603 -130.0897 -0.5316 4.6926 5.5014

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