GENERAL INFO

Title: 000210258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.955692029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1380 -1.7739 -0.7246 21.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8000 -35.6647 -123.7624 29.6386 2.4871 5.0604

JOB |

Energies

Energy Value Units
SCF Done: -963.955669668 Eh
Zero-point correction 0.473532 Eh
Thermal correction to Energy 0.496860 Eh
Thermal correction to Enthalpy 0.497804 Eh
Thermal correction to Gibbs Free Energy 0.418346 Eh
Sum of electronic and zero-point Energies -963.482137 Eh
Sum of electronic and thermal Energies -963.458810 Eh
Sum of electronic and thermal Enthalpies -963.457866 Eh
Sum of electronic and thermal Free Energies -963.537323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5794 -0.1807 -1.1723 18.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1927 -37.9457 -123.9004 27.3736 3.5184 2.0466

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