GENERAL INFO

Title: 000231999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139519
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: -648.078534963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6133 2.2085 -0.5417 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7107 -99.4456 -91.7983 2.0275 -0.2406 -3.0841

JOB |

Energies

Energy Value Units
SCF Done: -648.078546230 Eh
Zero-point correction 0.197151 Eh
Thermal correction to Energy 0.210210 Eh
Thermal correction to Enthalpy 0.211154 Eh
Thermal correction to Gibbs Free Energy 0.155848 Eh
Sum of electronic and zero-point Energies -647.881395 Eh
Sum of electronic and thermal Energies -647.868337 Eh
Sum of electronic and thermal Enthalpies -647.867392 Eh
Sum of electronic and thermal Free Energies -647.922698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5169 -2.2174 0.6019 2.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6217 -94.7673 -96.2145 0.7326 -0.2532 4.8613

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