GENERAL INFO

Title: 000114831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.791014500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6613 0.2876 0.5157 0.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4478 -66.7924 -73.8386 -1.7582 0.1816 9.4203

JOB |

Energies

Energy Value Units
SCF Done: -536.791001897 Eh
Zero-point correction 0.174070 Eh
Thermal correction to Energy 0.184345 Eh
Thermal correction to Enthalpy 0.185289 Eh
Thermal correction to Gibbs Free Energy 0.138496 Eh
Sum of electronic and zero-point Energies -536.616932 Eh
Sum of electronic and thermal Energies -536.606657 Eh
Sum of electronic and thermal Enthalpies -536.605713 Eh
Sum of electronic and thermal Free Energies -536.652506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 0.2741 -0.5083 0.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2450 -66.8337 -73.8509 1.7977 0.0728 -9.4165

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