GENERAL INFO

Title: 000084457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1
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: -751.051374770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 0.5580 -0.0002 0.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7947 -97.1225 -119.4282 1.7857 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -751.051315718 Eh
Zero-point correction 0.321855 Eh
Thermal correction to Energy 0.336810 Eh
Thermal correction to Enthalpy 0.337755 Eh
Thermal correction to Gibbs Free Energy 0.279985 Eh
Sum of electronic and zero-point Energies -750.729460 Eh
Sum of electronic and thermal Energies -750.714505 Eh
Sum of electronic and thermal Enthalpies -750.713561 Eh
Sum of electronic and thermal Free Energies -750.771331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2024 -0.5334 0.0002 0.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9568 -97.8533 -119.4288 -3.3983 0.0002 -0.0001

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