GENERAL INFO

Title: 000105478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.916349237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5517 3.0561 1.2926 4.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6105 -123.7081 -130.8905 -27.1906 -8.1077 6.7119

JOB |

Energies

Energy Value Units
SCF Done: -905.916343027 Eh
Zero-point correction 0.399235 Eh
Thermal correction to Energy 0.421769 Eh
Thermal correction to Enthalpy 0.422713 Eh
Thermal correction to Gibbs Free Energy 0.343267 Eh
Sum of electronic and zero-point Energies -905.517108 Eh
Sum of electronic and thermal Energies -905.494574 Eh
Sum of electronic and thermal Enthalpies -905.493630 Eh
Sum of electronic and thermal Free Energies -905.573076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5425 2.9757 1.4907 4.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4538 -124.7911 -130.1859 -27.6779 -10.2545 6.8726

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