GENERAL INFO

Title: 000140339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -595.194585605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8994 0.0039 -0.9735 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0225 -76.8992 -91.5892 0.0138 -1.2593 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -595.194586055 Eh
Zero-point correction 0.225665 Eh
Thermal correction to Energy 0.237117 Eh
Thermal correction to Enthalpy 0.238062 Eh
Thermal correction to Gibbs Free Energy 0.187338 Eh
Sum of electronic and zero-point Energies -594.968921 Eh
Sum of electronic and thermal Energies -594.957469 Eh
Sum of electronic and thermal Enthalpies -594.956524 Eh
Sum of electronic and thermal Free Energies -595.007248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9033 -0.0054 0.9620 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0991 -76.8992 -91.6480 -0.0200 1.3363 0.0232

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