GENERAL INFO

Title: 000032388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -632.089736327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5222 2.0373 0.0002 3.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9147 -90.2156 -90.7599 13.2164 -0.0068 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -632.089735167 Eh
Zero-point correction 0.212216 Eh
Thermal correction to Energy 0.223129 Eh
Thermal correction to Enthalpy 0.224073 Eh
Thermal correction to Gibbs Free Energy 0.174979 Eh
Sum of electronic and zero-point Energies -631.877519 Eh
Sum of electronic and thermal Energies -631.866607 Eh
Sum of electronic and thermal Enthalpies -631.865662 Eh
Sum of electronic and thermal Free Energies -631.914756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4704 2.0999 0.0014 3.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3610 -90.8591 -90.7605 -13.2529 -0.0143 -0.0180

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