GENERAL INFO

Title: 000139983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74053
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: -536.715197698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6916 1.2361 0.0132 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2114 -72.7927 -66.5548 5.5701 0.0490 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -536.715188653 Eh
Zero-point correction 0.174623 Eh
Thermal correction to Energy 0.182227 Eh
Thermal correction to Enthalpy 0.183171 Eh
Thermal correction to Gibbs Free Energy 0.142025 Eh
Sum of electronic and zero-point Energies -536.540566 Eh
Sum of electronic and thermal Energies -536.532962 Eh
Sum of electronic and thermal Enthalpies -536.532017 Eh
Sum of electronic and thermal Free Energies -536.573164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6600 -1.2783 -0.0121 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7621 -73.1096 -66.5546 -5.3564 -0.0426 -0.0271

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