GENERAL INFO

Title: 000039465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -805.118394751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2164 1.3289 0.4294 1.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0091 -108.3052 -119.0119 -12.9681 0.3402 3.2518

JOB |

Energies

Energy Value Units
SCF Done: -805.118385363 Eh
Zero-point correction 0.313334 Eh
Thermal correction to Energy 0.329766 Eh
Thermal correction to Enthalpy 0.330710 Eh
Thermal correction to Gibbs Free Energy 0.267116 Eh
Sum of electronic and zero-point Energies -804.805051 Eh
Sum of electronic and thermal Energies -804.788619 Eh
Sum of electronic and thermal Enthalpies -804.787675 Eh
Sum of electronic and thermal Free Energies -804.851270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 -1.2980 0.4718 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6834 -108.9263 -118.7645 -12.8768 0.0916 -3.5551

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