GENERAL INFO

Title: 000269115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163905
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: -807.513584702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6298 -0.8549 -1.1925 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0548 -117.3055 -124.8765 4.4279 6.4077 -2.5939

JOB |

Energies

Energy Value Units
SCF Done: -807.513498205 Eh
Zero-point correction 0.357458 Eh
Thermal correction to Energy 0.376050 Eh
Thermal correction to Enthalpy 0.376995 Eh
Thermal correction to Gibbs Free Energy 0.310843 Eh
Sum of electronic and zero-point Energies -807.156040 Eh
Sum of electronic and thermal Energies -807.137448 Eh
Sum of electronic and thermal Enthalpies -807.136504 Eh
Sum of electronic and thermal Free Energies -807.202655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 0.9479 1.0945 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1704 -116.7721 -125.4028 -5.1539 -5.0818 -2.4916

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