GENERAL INFO

Title: 000288321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.467140438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9267 0.2144 1.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9227 -114.7944 -110.1483 0.0001 -0.0001 0.2304

JOB |

Energies

Energy Value Units
SCF Done: -762.467132405 Eh
Zero-point correction 0.229330 Eh
Thermal correction to Energy 0.244800 Eh
Thermal correction to Enthalpy 0.245744 Eh
Thermal correction to Gibbs Free Energy 0.183099 Eh
Sum of electronic and zero-point Energies -762.237802 Eh
Sum of electronic and thermal Energies -762.222332 Eh
Sum of electronic and thermal Enthalpies -762.221388 Eh
Sum of electronic and thermal Free Energies -762.284033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9376 0.0560 1.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9206 -114.8109 -110.1465 0.0000 -0.0002 -0.0677

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