GENERAL INFO

Title: 000097265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63682
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: -594.048324959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4183 -2.5600 0.0001 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4043 -77.7481 -92.9938 8.2175 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -594.048331599 Eh
Zero-point correction 0.207255 Eh
Thermal correction to Energy 0.218196 Eh
Thermal correction to Enthalpy 0.219141 Eh
Thermal correction to Gibbs Free Energy 0.170030 Eh
Sum of electronic and zero-point Energies -593.841077 Eh
Sum of electronic and thermal Energies -593.830135 Eh
Sum of electronic and thermal Enthalpies -593.829191 Eh
Sum of electronic and thermal Free Energies -593.878302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 2.6034 0.0001 2.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8730 -78.6059 -92.9938 8.2958 0.0002 0.0001

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