GENERAL INFO

Title: 000253616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO
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: -979.601379425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6228 -0.3734 -1.9161 3.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0364 -125.8053 -138.7689 -1.9241 5.0076 -3.6711

JOB |

Energies

Energy Value Units
SCF Done: -979.601312713 Eh
Zero-point correction 0.365478 Eh
Thermal correction to Energy 0.387465 Eh
Thermal correction to Enthalpy 0.388409 Eh
Thermal correction to Gibbs Free Energy 0.311149 Eh
Sum of electronic and zero-point Energies -979.235835 Eh
Sum of electronic and thermal Energies -979.213848 Eh
Sum of electronic and thermal Enthalpies -979.212903 Eh
Sum of electronic and thermal Free Energies -979.290164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6829 -0.1317 -1.8638 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6583 -125.2868 -139.2182 -2.1201 4.6231 -3.4658

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