GENERAL INFO

Title: 000211481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.112003033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 -0.0496 0.6824 1.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4618 -131.5160 -137.5057 11.3401 -9.6409 -0.4280

JOB |

Energies

Energy Value Units
SCF Done: -945.111886737 Eh
Zero-point correction 0.427767 Eh
Thermal correction to Energy 0.450394 Eh
Thermal correction to Enthalpy 0.451338 Eh
Thermal correction to Gibbs Free Energy 0.373683 Eh
Sum of electronic and zero-point Energies -944.684120 Eh
Sum of electronic and thermal Energies -944.661493 Eh
Sum of electronic and thermal Enthalpies -944.660548 Eh
Sum of electronic and thermal Free Energies -944.738204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 -0.4164 -0.4887 1.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3502 -137.1575 -135.1997 -13.9846 1.0463 -2.3095

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