GENERAL INFO

Title: 000038118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -1071.99165225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6241 -0.6540 3.3139 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0675 -121.3926 -154.2576 -7.9165 -6.4757 8.4610

JOB |

Energies

Energy Value Units
SCF Done: -1071.99160057 Eh
Zero-point correction 0.383451 Eh
Thermal correction to Energy 0.405719 Eh
Thermal correction to Enthalpy 0.406664 Eh
Thermal correction to Gibbs Free Energy 0.328819 Eh
Sum of electronic and zero-point Energies -1071.608149 Eh
Sum of electronic and thermal Energies -1071.585881 Eh
Sum of electronic and thermal Enthalpies -1071.584937 Eh
Sum of electronic and thermal Free Energies -1071.662782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4134 -1.2575 -3.3006 4.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6719 -132.0638 -156.1026 9.6834 7.7344 0.7242

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