GENERAL INFO

Title: 000228588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135381
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: -460.680281327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1795 -2.5384 0.0232 3.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3769 -62.7532 -60.5837 1.4913 0.0015 0.0333

JOB |

Energies

Energy Value Units
SCF Done: -460.680281192 Eh
Zero-point correction 0.160299 Eh
Thermal correction to Energy 0.169563 Eh
Thermal correction to Enthalpy 0.170507 Eh
Thermal correction to Gibbs Free Energy 0.125016 Eh
Sum of electronic and zero-point Energies -460.519982 Eh
Sum of electronic and thermal Energies -460.510718 Eh
Sum of electronic and thermal Enthalpies -460.509774 Eh
Sum of electronic and thermal Free Energies -460.555265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1498 -2.5638 0.0028 3.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6737 -62.9478 -60.5834 0.9911 0.0113 0.0117

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