GENERAL INFO

Title: 000298707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO
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: -1023.61566120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4758 0.1533 -0.1655 1.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2650 -155.5891 -144.9317 -3.0840 -8.7269 5.0474

JOB |

Energies

Energy Value Units
SCF Done: -1023.61556984 Eh
Zero-point correction 0.480613 Eh
Thermal correction to Energy 0.507585 Eh
Thermal correction to Enthalpy 0.508529 Eh
Thermal correction to Gibbs Free Energy 0.416880 Eh
Sum of electronic and zero-point Energies -1023.134957 Eh
Sum of electronic and thermal Energies -1023.107985 Eh
Sum of electronic and thermal Enthalpies -1023.107041 Eh
Sum of electronic and thermal Free Energies -1023.198690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4744 0.1216 -0.1985 1.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7656 -152.4715 -148.2155 -4.9209 -7.6237 6.9714

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