GENERAL INFO

Title: 000143349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -707.617767637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4393 0.8656 -0.0625 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4465 -76.5408 -97.6802 3.0942 -1.4443 1.1825

JOB |

Energies

Energy Value Units
SCF Done: -707.617755129 Eh
Zero-point correction 0.228963 Eh
Thermal correction to Energy 0.242037 Eh
Thermal correction to Enthalpy 0.242981 Eh
Thermal correction to Gibbs Free Energy 0.188963 Eh
Sum of electronic and zero-point Energies -707.388792 Eh
Sum of electronic and thermal Energies -707.375718 Eh
Sum of electronic and thermal Enthalpies -707.374774 Eh
Sum of electronic and thermal Free Energies -707.428792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3914 -1.0326 0.1240 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4075 -76.8118 -97.4279 -2.5256 0.9835 2.5855

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