GENERAL INFO

Title: 000062547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -517.943756160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 0.4303 -0.0018 1.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2904 -67.4632 -81.9609 -3.8800 0.0073 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -517.943736752 Eh
Zero-point correction 0.195520 Eh
Thermal correction to Energy 0.205754 Eh
Thermal correction to Enthalpy 0.206698 Eh
Thermal correction to Gibbs Free Energy 0.160246 Eh
Sum of electronic and zero-point Energies -517.748217 Eh
Sum of electronic and thermal Energies -517.737983 Eh
Sum of electronic and thermal Enthalpies -517.737038 Eh
Sum of electronic and thermal Free Energies -517.783491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1971 0.2754 -0.0018 1.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4826 -68.3099 -81.9610 -2.5597 0.0075 -0.0018

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