GENERAL INFO

Title: 000269368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.764608183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7990 4.8922 0.2253 5.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2140 -102.0992 -109.1050 -14.2262 -0.0443 -0.0434

JOB |

Energies

Energy Value Units
SCF Done: -763.764606705 Eh
Zero-point correction 0.258855 Eh
Thermal correction to Energy 0.272395 Eh
Thermal correction to Enthalpy 0.273339 Eh
Thermal correction to Gibbs Free Energy 0.218858 Eh
Sum of electronic and zero-point Energies -763.505752 Eh
Sum of electronic and thermal Energies -763.492212 Eh
Sum of electronic and thermal Enthalpies -763.491268 Eh
Sum of electronic and thermal Free Energies -763.545749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8472 -4.8751 -0.2049 5.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3172 -102.7362 -109.1007 13.4879 0.0498 0.0054

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