GENERAL INFO

Title: 000090976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -807.509672496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4127 -0.9172 -1.0535 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9877 -113.8646 -118.1711 -3.0904 1.5597 4.3058

JOB |

Energies

Energy Value Units
SCF Done: -807.509605068 Eh
Zero-point correction 0.358166 Eh
Thermal correction to Energy 0.375561 Eh
Thermal correction to Enthalpy 0.376505 Eh
Thermal correction to Gibbs Free Energy 0.310298 Eh
Sum of electronic and zero-point Energies -807.151439 Eh
Sum of electronic and thermal Energies -807.134045 Eh
Sum of electronic and thermal Enthalpies -807.133100 Eh
Sum of electronic and thermal Free Energies -807.199307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4150 -1.1181 -0.8297 2.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0339 -112.2491 -119.8128 -2.7209 2.2347 2.9859

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