GENERAL INFO

Title: 000102674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81868
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: -763.681302952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1095 2.8021 0.3308 3.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1473 -90.2617 -105.3533 2.9561 0.2614 -0.7276

JOB |

Energies

Energy Value Units
SCF Done: -763.681265929 Eh
Zero-point correction 0.254465 Eh
Thermal correction to Energy 0.269512 Eh
Thermal correction to Enthalpy 0.270456 Eh
Thermal correction to Gibbs Free Energy 0.211349 Eh
Sum of electronic and zero-point Energies -763.426801 Eh
Sum of electronic and thermal Energies -763.411754 Eh
Sum of electronic and thermal Enthalpies -763.410810 Eh
Sum of electronic and thermal Free Energies -763.469917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0174 2.8794 -0.2263 3.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3116 -90.4545 -105.2877 -2.6175 0.1460 1.3802

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