GENERAL INFO

Title: 000269748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2
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: -648.076013629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7342 3.6541 0.2158 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0310 -91.3685 -96.8757 1.0791 -0.6187 2.7693

JOB |

Energies

Energy Value Units
SCF Done: -648.076015753 Eh
Zero-point correction 0.197946 Eh
Thermal correction to Energy 0.210928 Eh
Thermal correction to Enthalpy 0.211872 Eh
Thermal correction to Gibbs Free Energy 0.156604 Eh
Sum of electronic and zero-point Energies -647.878069 Eh
Sum of electronic and thermal Energies -647.865088 Eh
Sum of electronic and thermal Enthalpies -647.864143 Eh
Sum of electronic and thermal Free Energies -647.919412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6285 -3.7562 0.2582 5.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1900 -90.6831 -97.5841 -0.7121 0.8417 1.7686

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