GENERAL INFO

Title: 000216776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO
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: -906.936406542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0192 -0.0062 0.6018 1.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2731 -128.8006 -132.8928 10.5435 2.6970 4.9233

JOB |

Energies

Energy Value Units
SCF Done: -906.936425951 Eh
Zero-point correction 0.424734 Eh
Thermal correction to Energy 0.444613 Eh
Thermal correction to Enthalpy 0.445558 Eh
Thermal correction to Gibbs Free Energy 0.377794 Eh
Sum of electronic and zero-point Energies -906.511692 Eh
Sum of electronic and thermal Energies -906.491813 Eh
Sum of electronic and thermal Enthalpies -906.490868 Eh
Sum of electronic and thermal Free Energies -906.558632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0201 -0.0479 -0.5986 1.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4775 -127.8835 -133.5870 -10.8057 -1.8683 4.5986

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