GENERAL INFO

Title: 000075576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 2
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: -652.174819568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3643 -0.6744 0.0284 1.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0068 -73.3600 -90.7978 14.6609 -5.9213 -3.3236

JOB |

Energies

Energy Value Units
SCF Done: -652.174822518 Eh
Zero-point correction 0.213007 Eh
Thermal correction to Energy 0.225983 Eh
Thermal correction to Enthalpy 0.226927 Eh
Thermal correction to Gibbs Free Energy 0.172198 Eh
Sum of electronic and zero-point Energies -651.961816 Eh
Sum of electronic and thermal Energies -651.948840 Eh
Sum of electronic and thermal Enthalpies -651.947896 Eh
Sum of electronic and thermal Free Energies -652.002625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 -0.7500 -0.0318 1.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3698 -74.6755 -91.0332 15.1402 -5.2306 -2.0653

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