GENERAL INFO

Title: 000037701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 1
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: -1038.47303520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -1.8752 1.9639 2.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6673 -142.2074 -150.4614 1.4642 -2.0955 -0.9359

JOB |

Energies

Energy Value Units
SCF Done: -1038.47287775 Eh
Zero-point correction 0.448886 Eh
Thermal correction to Energy 0.472829 Eh
Thermal correction to Enthalpy 0.473773 Eh
Thermal correction to Gibbs Free Energy 0.393767 Eh
Sum of electronic and zero-point Energies -1038.023992 Eh
Sum of electronic and thermal Energies -1038.000049 Eh
Sum of electronic and thermal Enthalpies -1037.999104 Eh
Sum of electronic and thermal Free Energies -1038.079111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5658 2.1264 -1.7464 2.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2696 -141.9554 -150.5735 -1.3999 1.7919 -0.0102

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