GENERAL INFO

Title: 000051980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 1
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: -763.680070258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5766 5.8837 0.3785 6.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1247 -111.4469 -100.5755 5.4111 2.1470 -10.6857

JOB |

Energies

Energy Value Units
SCF Done: -763.680077508 Eh
Zero-point correction 0.251796 Eh
Thermal correction to Energy 0.268478 Eh
Thermal correction to Enthalpy 0.269422 Eh
Thermal correction to Gibbs Free Energy 0.204715 Eh
Sum of electronic and zero-point Energies -763.428281 Eh
Sum of electronic and thermal Energies -763.411600 Eh
Sum of electronic and thermal Enthalpies -763.410655 Eh
Sum of electronic and thermal Free Energies -763.475362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4632 -5.9221 0.1814 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3591 -112.9825 -99.5607 6.5100 -2.7703 9.6590

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