GENERAL INFO

Title: 000159820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96392
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: -594.059619910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0988 -1.5035 0.9256 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0508 -70.5370 -94.1526 -2.9831 0.4238 -2.6047

JOB |

Energies

Energy Value Units
SCF Done: -594.059619633 Eh
Zero-point correction 0.208061 Eh
Thermal correction to Energy 0.219029 Eh
Thermal correction to Enthalpy 0.219973 Eh
Thermal correction to Gibbs Free Energy 0.171842 Eh
Sum of electronic and zero-point Energies -593.851559 Eh
Sum of electronic and thermal Energies -593.840591 Eh
Sum of electronic and thermal Enthalpies -593.839646 Eh
Sum of electronic and thermal Free Energies -593.887777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1105 -1.5084 0.9164 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9976 -70.7572 -94.1931 -2.9894 0.4862 -2.3932

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