GENERAL INFO

Title: 000031236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20317
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: -460.676504440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 3.1290 0.1830 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3115 -55.2610 -59.6564 10.1354 -0.6463 1.1131

JOB |

Energies

Energy Value Units
SCF Done: -460.676499851 Eh
Zero-point correction 0.161948 Eh
Thermal correction to Energy 0.171562 Eh
Thermal correction to Enthalpy 0.172506 Eh
Thermal correction to Gibbs Free Energy 0.126344 Eh
Sum of electronic and zero-point Energies -460.514551 Eh
Sum of electronic and thermal Energies -460.504938 Eh
Sum of electronic and thermal Enthalpies -460.503994 Eh
Sum of electronic and thermal Free Energies -460.550155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 3.1241 0.2757 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0499 -55.5844 -59.5550 9.6189 -0.3902 1.5739

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