GENERAL INFO

Title: 000274068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170154
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: -763.734099701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1675 -3.8797 -2.1312 4.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4156 -108.1539 -99.9878 -10.9947 -2.1427 -5.3265

JOB |

Energies

Energy Value Units
SCF Done: -763.734017582 Eh
Zero-point correction 0.254517 Eh
Thermal correction to Energy 0.269842 Eh
Thermal correction to Enthalpy 0.270786 Eh
Thermal correction to Gibbs Free Energy 0.211790 Eh
Sum of electronic and zero-point Energies -763.479500 Eh
Sum of electronic and thermal Energies -763.464175 Eh
Sum of electronic and thermal Enthalpies -763.463231 Eh
Sum of electronic and thermal Free Energies -763.522228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0284 -3.6372 2.6355 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4366 -107.1175 -101.6652 10.0815 -3.5519 6.1455

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