GENERAL INFO

Title: 000125661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -594.005115251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7214 0.5702 1.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1120 -84.5067 -92.2257 0.0005 0.0003 -6.4982

JOB |

Energies

Energy Value Units
SCF Done: -594.005114801 Eh
Zero-point correction 0.207524 Eh
Thermal correction to Energy 0.218086 Eh
Thermal correction to Enthalpy 0.219030 Eh
Thermal correction to Gibbs Free Energy 0.171296 Eh
Sum of electronic and zero-point Energies -593.797590 Eh
Sum of electronic and thermal Energies -593.787029 Eh
Sum of electronic and thermal Enthalpies -593.786085 Eh
Sum of electronic and thermal Free Energies -593.833819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7195 -0.5757 1.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1120 -84.4232 -92.2456 -0.0001 0.0000 -6.4351

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