GENERAL INFO

Title: 000259302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO
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: -1018.86884364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8427 2.2163 1.2066 4.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4282 -131.2943 -146.1978 1.3602 -8.9530 1.8586

JOB |

Energies

Energy Value Units
SCF Done: -1018.86888489 Eh
Zero-point correction 0.400561 Eh
Thermal correction to Energy 0.420143 Eh
Thermal correction to Enthalpy 0.421087 Eh
Thermal correction to Gibbs Free Energy 0.352538 Eh
Sum of electronic and zero-point Energies -1018.468324 Eh
Sum of electronic and thermal Energies -1018.448742 Eh
Sum of electronic and thermal Enthalpies -1018.447798 Eh
Sum of electronic and thermal Free Energies -1018.516347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8510 -2.2795 1.0528 4.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9767 -131.3096 -146.4067 0.3229 8.9135 -0.7936

Report data Creative Commons License
This HTML file Creative Commons License