GENERAL INFO

Title: 000243119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.128297776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3536 2.2508 0.2081 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0297 -106.3371 -116.6719 -6.2593 -5.0271 1.2409

JOB |

Energies

Energy Value Units
SCF Done: -805.128293578 Eh
Zero-point correction 0.312476 Eh
Thermal correction to Energy 0.329660 Eh
Thermal correction to Enthalpy 0.330604 Eh
Thermal correction to Gibbs Free Energy 0.266408 Eh
Sum of electronic and zero-point Energies -804.815818 Eh
Sum of electronic and thermal Energies -804.798634 Eh
Sum of electronic and thermal Enthalpies -804.797690 Eh
Sum of electronic and thermal Free Energies -804.861885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3957 2.2151 -0.0231 3.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8330 -106.6669 -116.7774 6.6995 -4.5299 -0.3227

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