GENERAL INFO

Title: 000274368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO
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: -1017.64128164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6510 -1.3673 -2.9155 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8237 -142.5605 -145.2918 5.9748 -5.4789 3.8018

JOB |

Energies

Energy Value Units
SCF Done: -1017.64123147 Eh
Zero-point correction 0.372536 Eh
Thermal correction to Energy 0.394142 Eh
Thermal correction to Enthalpy 0.395086 Eh
Thermal correction to Gibbs Free Energy 0.319327 Eh
Sum of electronic and zero-point Energies -1017.268695 Eh
Sum of electronic and thermal Energies -1017.247090 Eh
Sum of electronic and thermal Enthalpies -1017.246146 Eh
Sum of electronic and thermal Free Energies -1017.321904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0095 0.1378 3.0065 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9461 -147.3295 -141.2568 -6.7140 -2.9903 -2.7803

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