GENERAL INFO

Title: 000282097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO
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: -667.991338262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5796 -1.7691 0.0168 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5255 -96.7811 -96.4694 4.5731 -0.0123 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -667.991337970 Eh
Zero-point correction 0.188901 Eh
Thermal correction to Energy 0.200341 Eh
Thermal correction to Enthalpy 0.201285 Eh
Thermal correction to Gibbs Free Energy 0.150934 Eh
Sum of electronic and zero-point Energies -667.802437 Eh
Sum of electronic and thermal Energies -667.790997 Eh
Sum of electronic and thermal Enthalpies -667.790053 Eh
Sum of electronic and thermal Free Energies -667.840404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5688 1.7787 0.0089 2.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6170 -96.7128 -96.4694 4.7410 -0.0042 0.0093

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