GENERAL INFO

Title: 000059450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.26565431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2881 -1.6618 -0.8769 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9719 -121.4250 -143.5429 -12.2188 12.0723 2.8776

JOB |

Energies

Energy Value Units
SCF Done: -1169.26558735 Eh
Zero-point correction 0.482250 Eh
Thermal correction to Energy 0.510130 Eh
Thermal correction to Enthalpy 0.511074 Eh
Thermal correction to Gibbs Free Energy 0.419208 Eh
Sum of electronic and zero-point Energies -1168.783337 Eh
Sum of electronic and thermal Energies -1168.755457 Eh
Sum of electronic and thermal Enthalpies -1168.754513 Eh
Sum of electronic and thermal Free Energies -1168.846379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1836 3.0370 -0.5851 3.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1551 -123.5148 -145.1177 2.0722 -12.1529 -1.3586

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