GENERAL INFO

Title: 000048267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 2
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: -1054.74026181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7452 -0.4814 -0.4867 1.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3829 -142.0841 -140.4143 4.2594 18.3819 -0.7493

JOB |

Energies

Energy Value Units
SCF Done: -1054.74025501 Eh
Zero-point correction 0.371180 Eh
Thermal correction to Energy 0.392603 Eh
Thermal correction to Enthalpy 0.393547 Eh
Thermal correction to Gibbs Free Energy 0.314651 Eh
Sum of electronic and zero-point Energies -1054.369075 Eh
Sum of electronic and thermal Energies -1054.347652 Eh
Sum of electronic and thermal Enthalpies -1054.346708 Eh
Sum of electronic and thermal Free Energies -1054.425604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 0.1073 0.2365 1.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4811 -137.9907 -140.2443 -2.5455 -14.1818 4.4587

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