GENERAL INFO

Title: 000214803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H35NO
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: -949.854297365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6879 0.5985 0.1036 0.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6074 -140.9959 -140.6926 -0.3706 -4.0303 -1.2694

JOB |

Energies

Energy Value Units
SCF Done: -949.854365254 Eh
Zero-point correction 0.515811 Eh
Thermal correction to Energy 0.541030 Eh
Thermal correction to Enthalpy 0.541974 Eh
Thermal correction to Gibbs Free Energy 0.462004 Eh
Sum of electronic and zero-point Energies -949.338554 Eh
Sum of electronic and thermal Energies -949.313335 Eh
Sum of electronic and thermal Enthalpies -949.312391 Eh
Sum of electronic and thermal Free Energies -949.392361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6007 0.6875 0.0855 0.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2897 -140.6916 -141.1851 -0.4759 -4.1097 -0.6855

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