GENERAL INFO

Title: 000163032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1056.52501333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0463 4.7541 -2.6375 6.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0908 -92.9461 -132.1393 -2.7649 8.9634 4.5261

JOB |

Energies

Energy Value Units
SCF Done: -1056.52512785 Eh
Zero-point correction 0.422562 Eh
Thermal correction to Energy 0.445790 Eh
Thermal correction to Enthalpy 0.446734 Eh
Thermal correction to Gibbs Free Energy 0.370645 Eh
Sum of electronic and zero-point Energies -1056.102566 Eh
Sum of electronic and thermal Energies -1056.079338 Eh
Sum of electronic and thermal Enthalpies -1056.078394 Eh
Sum of electronic and thermal Free Energies -1056.154483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7677 4.3451 2.8654 7.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5920 -92.7612 -132.0038 1.5763 10.5583 -1.1339

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