GENERAL INFO

Title: 000013265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10151
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: -595.226552127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7400 0.2842 -0.0038 3.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8280 -74.9574 -98.4490 1.9256 -0.0523 -0.2290

JOB |

Energies

Energy Value Units
SCF Done: -595.226555466 Eh
Zero-point correction 0.227476 Eh
Thermal correction to Energy 0.240462 Eh
Thermal correction to Enthalpy 0.241406 Eh
Thermal correction to Gibbs Free Energy 0.186891 Eh
Sum of electronic and zero-point Energies -594.999079 Eh
Sum of electronic and thermal Energies -594.986094 Eh
Sum of electronic and thermal Enthalpies -594.985150 Eh
Sum of electronic and thermal Free Energies -595.039665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7422 -0.2532 0.0008 3.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3592 -74.9896 -98.4511 1.7115 0.0050 0.0011

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