GENERAL INFO

Title: 000029052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22631
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: -536.775564615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 0.0415 0.0129 0.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3924 -68.1586 -74.0500 -8.5144 -0.0359 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -536.775564778 Eh
Zero-point correction 0.173596 Eh
Thermal correction to Energy 0.183186 Eh
Thermal correction to Enthalpy 0.184130 Eh
Thermal correction to Gibbs Free Energy 0.138632 Eh
Sum of electronic and zero-point Energies -536.601969 Eh
Sum of electronic and thermal Energies -536.592379 Eh
Sum of electronic and thermal Enthalpies -536.591435 Eh
Sum of electronic and thermal Free Energies -536.636932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0299 -0.0416 0.0129 0.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4535 -68.0917 -74.0500 -8.5845 0.0368 0.0244

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