GENERAL INFO

Title: 000100137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -634.471580531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8115 0.3812 0.6999 1.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1879 -91.1013 -91.5860 -0.9558 5.4594 1.5868

JOB |

Energies

Energy Value Units
SCF Done: -634.471586575 Eh
Zero-point correction 0.258325 Eh
Thermal correction to Energy 0.270979 Eh
Thermal correction to Enthalpy 0.271923 Eh
Thermal correction to Gibbs Free Energy 0.218613 Eh
Sum of electronic and zero-point Energies -634.213261 Eh
Sum of electronic and thermal Energies -634.200607 Eh
Sum of electronic and thermal Enthalpies -634.199663 Eh
Sum of electronic and thermal Free Energies -634.252974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8001 0.3859 0.7104 1.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0358 -91.1261 -91.7595 -0.9054 5.4104 1.5348

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