GENERAL INFO

Title: 000285748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O
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: -723.274105048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3557 3.9017 -0.3392 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0620 -89.8094 -102.7609 8.1797 11.1041 0.8680

JOB |

Energies

Energy Value Units
SCF Done: -723.274106169 Eh
Zero-point correction 0.205166 Eh
Thermal correction to Energy 0.217961 Eh
Thermal correction to Enthalpy 0.218905 Eh
Thermal correction to Gibbs Free Energy 0.164914 Eh
Sum of electronic and zero-point Energies -723.068940 Eh
Sum of electronic and thermal Energies -723.056145 Eh
Sum of electronic and thermal Enthalpies -723.055201 Eh
Sum of electronic and thermal Free Energies -723.109192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 -3.4301 -1.8898 4.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2222 -91.8230 -102.1945 11.4677 -6.3983 4.2124

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