GENERAL INFO

Title: 000253319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158278
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: -460.666010425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2438 0.7381 0.5504 2.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8657 -58.6327 -57.5610 4.7766 4.0279 -1.5528

JOB |

Energies

Energy Value Units
SCF Done: -460.666045172 Eh
Zero-point correction 0.164014 Eh
Thermal correction to Energy 0.172003 Eh
Thermal correction to Enthalpy 0.172948 Eh
Thermal correction to Gibbs Free Energy 0.130612 Eh
Sum of electronic and zero-point Energies -460.502031 Eh
Sum of electronic and thermal Energies -460.494042 Eh
Sum of electronic and thermal Enthalpies -460.493098 Eh
Sum of electronic and thermal Free Energies -460.535434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2282 -0.9446 0.1615 2.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5879 -59.8010 -56.4847 5.8357 -2.0447 0.6687

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