GENERAL INFO

Title: 000140009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.629573288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0119 0.0000 0.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6401 -57.0780 -62.8638 -0.0019 9.1201 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -460.629603599 Eh
Zero-point correction 0.160151 Eh
Thermal correction to Energy 0.170214 Eh
Thermal correction to Enthalpy 0.171158 Eh
Thermal correction to Gibbs Free Energy 0.123564 Eh
Sum of electronic and zero-point Energies -460.469452 Eh
Sum of electronic and thermal Energies -460.459389 Eh
Sum of electronic and thermal Enthalpies -460.458445 Eh
Sum of electronic and thermal Free Energies -460.506039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0119 0.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9673 -65.5331 -57.0884 -6.5889 -0.0005 0.0000

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