GENERAL INFO

Title: 000219123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H37NO
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: -951.107717866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4393 2.1924 0.4498 3.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0631 -142.2936 -150.2772 -19.3915 -1.6739 -0.8403

JOB |

Energies

Energy Value Units
SCF Done: -951.107699494 Eh
Zero-point correction 0.536164 Eh
Thermal correction to Energy 0.564495 Eh
Thermal correction to Enthalpy 0.565439 Eh
Thermal correction to Gibbs Free Energy 0.472158 Eh
Sum of electronic and zero-point Energies -950.571536 Eh
Sum of electronic and thermal Energies -950.543205 Eh
Sum of electronic and thermal Enthalpies -950.542260 Eh
Sum of electronic and thermal Free Energies -950.635541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3896 2.2395 -0.4834 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6138 -143.3101 -150.3053 20.5401 -2.0535 0.8699

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