GENERAL INFO

Title: 000276457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177539
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: -667.949305364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9402 -0.7169 -0.0115 6.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3189 -78.5965 -96.5462 5.3788 -0.0229 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -667.949304455 Eh
Zero-point correction 0.187550 Eh
Thermal correction to Energy 0.199056 Eh
Thermal correction to Enthalpy 0.200000 Eh
Thermal correction to Gibbs Free Energy 0.149756 Eh
Sum of electronic and zero-point Energies -667.761755 Eh
Sum of electronic and thermal Energies -667.750248 Eh
Sum of electronic and thermal Enthalpies -667.749304 Eh
Sum of electronic and thermal Free Energies -667.799549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9392 0.7263 -0.0006 6.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0839 -78.5913 -96.5461 -5.3114 -0.0077 -0.0012

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