GENERAL INFO

Title: 000136343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -516.710524568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0004 0.0001 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8316 -65.8273 -82.8807 0.0010 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -516.710511931 Eh
Zero-point correction 0.172248 Eh
Thermal correction to Energy 0.181166 Eh
Thermal correction to Enthalpy 0.182110 Eh
Thermal correction to Gibbs Free Energy 0.138435 Eh
Sum of electronic and zero-point Energies -516.538263 Eh
Sum of electronic and thermal Energies -516.529346 Eh
Sum of electronic and thermal Enthalpies -516.528402 Eh
Sum of electronic and thermal Free Energies -516.572077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0011 0.0001 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8266 -65.8318 -82.8809 -0.0009 0.0002 -0.0002

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