GENERAL INFO

Title: 000159067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -806.302091887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3691 1.3546 -1.8304 4.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2212 -113.1995 -113.1122 6.4133 6.0007 -0.7161

JOB |

Energies

Energy Value Units
SCF Done: -806.302080038 Eh
Zero-point correction 0.333269 Eh
Thermal correction to Energy 0.351445 Eh
Thermal correction to Enthalpy 0.352389 Eh
Thermal correction to Gibbs Free Energy 0.285848 Eh
Sum of electronic and zero-point Energies -805.968811 Eh
Sum of electronic and thermal Energies -805.950636 Eh
Sum of electronic and thermal Enthalpies -805.949691 Eh
Sum of electronic and thermal Free Energies -806.016232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5693 -0.4378 -1.8978 4.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8380 -116.1980 -113.3969 4.1653 -5.7432 2.2306

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