GENERAL INFO

Title: 000229108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2
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: -807.492345047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4360 -1.2746 1.1782 3.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8677 -113.9732 -111.6830 -4.6744 -1.3258 -2.0628

JOB |

Energies

Energy Value Units
SCF Done: -807.492312412 Eh
Zero-point correction 0.353703 Eh
Thermal correction to Energy 0.373734 Eh
Thermal correction to Enthalpy 0.374678 Eh
Thermal correction to Gibbs Free Energy 0.302372 Eh
Sum of electronic and zero-point Energies -807.138609 Eh
Sum of electronic and thermal Energies -807.118579 Eh
Sum of electronic and thermal Enthalpies -807.117635 Eh
Sum of electronic and thermal Free Energies -807.189940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6194 -0.6835 -1.1215 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2784 -115.6588 -111.5710 4.0628 -1.0143 1.9974

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