GENERAL INFO

Title: 000223868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO
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: -1059.26358564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5298 -0.8264 -0.7235 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4907 -152.0334 -146.7066 1.7204 6.7099 -0.2149

JOB |

Energies

Energy Value Units
SCF Done: -1059.26357728 Eh
Zero-point correction 0.444207 Eh
Thermal correction to Energy 0.469145 Eh
Thermal correction to Enthalpy 0.470089 Eh
Thermal correction to Gibbs Free Energy 0.383874 Eh
Sum of electronic and zero-point Energies -1058.819370 Eh
Sum of electronic and thermal Energies -1058.794432 Eh
Sum of electronic and thermal Enthalpies -1058.793488 Eh
Sum of electronic and thermal Free Energies -1058.879704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3517 -1.2197 0.4819 1.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3770 -150.5654 -146.9621 -4.8257 5.7547 -2.0998

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