GENERAL INFO

Title: 000014351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -653.157945116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.0644 0.0006 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7222 -101.9910 -93.9896 0.0034 -0.0002 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -653.157945117 Eh
Zero-point correction 0.222586 Eh
Thermal correction to Energy 0.234610 Eh
Thermal correction to Enthalpy 0.235555 Eh
Thermal correction to Gibbs Free Energy 0.184273 Eh
Sum of electronic and zero-point Energies -652.935359 Eh
Sum of electronic and thermal Energies -652.923335 Eh
Sum of electronic and thermal Enthalpies -652.922391 Eh
Sum of electronic and thermal Free Energies -652.973672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.0644 0.0006 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7223 -101.7154 -93.9896 -0.0008 0.0002 0.0020

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