GENERAL INFO

Title: 000285534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.57920955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5692 -2.7033 1.5796 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2472 -137.9350 -146.0454 3.0776 -0.3692 12.0477

JOB |

Energies

Energy Value Units
SCF Done: -1053.57914702 Eh
Zero-point correction 0.347205 Eh
Thermal correction to Energy 0.369060 Eh
Thermal correction to Enthalpy 0.370004 Eh
Thermal correction to Gibbs Free Energy 0.295261 Eh
Sum of electronic and zero-point Energies -1053.231942 Eh
Sum of electronic and thermal Energies -1053.210087 Eh
Sum of electronic and thermal Enthalpies -1053.209143 Eh
Sum of electronic and thermal Free Energies -1053.283886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1943 -2.0575 1.7942 3.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7159 -126.8500 -147.9596 -4.9216 11.3000 2.7419

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