GENERAL INFO

Title: 000102362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82069
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: -536.824732020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9061 1.0957 0.0429 3.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0588 -68.5074 -74.3113 -5.8083 0.3726 -0.2140

JOB |

Energies

Energy Value Units
SCF Done: -536.824727342 Eh
Zero-point correction 0.172282 Eh
Thermal correction to Energy 0.183783 Eh
Thermal correction to Enthalpy 0.184727 Eh
Thermal correction to Gibbs Free Energy 0.133004 Eh
Sum of electronic and zero-point Energies -536.652446 Eh
Sum of electronic and thermal Energies -536.640944 Eh
Sum of electronic and thermal Enthalpies -536.640000 Eh
Sum of electronic and thermal Free Energies -536.691723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8899 1.1361 0.0755 3.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5661 -68.6183 -74.3219 -5.5657 0.1738 -0.1036

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