GENERAL INFO

Title: 000202828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31NO
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: -1099.71324115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2925 0.9663 0.5908 1.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6679 -156.6638 -157.8616 5.9522 6.1404 2.2095

JOB |

Energies

Energy Value Units
SCF Done: -1099.71303095 Eh
Zero-point correction 0.500152 Eh
Thermal correction to Energy 0.523237 Eh
Thermal correction to Enthalpy 0.524181 Eh
Thermal correction to Gibbs Free Energy 0.445190 Eh
Sum of electronic and zero-point Energies -1099.212879 Eh
Sum of electronic and thermal Energies -1099.189794 Eh
Sum of electronic and thermal Enthalpies -1099.188850 Eh
Sum of electronic and thermal Free Energies -1099.267841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3122 0.1284 1.1033 1.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7300 -159.1513 -155.3191 1.0395 8.3106 2.1879

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