GENERAL INFO

Title: 000260923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2
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: -460.599580564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5700 0.1268 2.3621 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8352 -54.2617 -55.8983 5.4425 -2.7183 -0.3662

JOB |

Energies

Energy Value Units
SCF Done: -460.599584538 Eh
Zero-point correction 0.163047 Eh
Thermal correction to Energy 0.170691 Eh
Thermal correction to Enthalpy 0.171635 Eh
Thermal correction to Gibbs Free Energy 0.131032 Eh
Sum of electronic and zero-point Energies -460.436538 Eh
Sum of electronic and thermal Energies -460.428894 Eh
Sum of electronic and thermal Enthalpies -460.427949 Eh
Sum of electronic and thermal Free Energies -460.468553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5834 0.0256 -2.3621 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6080 -54.4779 -55.9920 -5.9688 -2.4541 0.2255

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