GENERAL INFO

Title: 000253052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158608
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: -460.640846268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4237 0.9103 0.9444 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8981 -60.7403 -59.5793 -0.6163 0.5781 -3.1818

JOB |

Energies

Energy Value Units
SCF Done: -460.640845574 Eh
Zero-point correction 0.160036 Eh
Thermal correction to Energy 0.170101 Eh
Thermal correction to Enthalpy 0.171045 Eh
Thermal correction to Gibbs Free Energy 0.123617 Eh
Sum of electronic and zero-point Energies -460.480809 Eh
Sum of electronic and thermal Energies -460.470745 Eh
Sum of electronic and thermal Enthalpies -460.469801 Eh
Sum of electronic and thermal Free Energies -460.517229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3965 -0.6263 1.1856 1.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7268 -59.1356 -60.8743 -0.7089 -0.8552 3.0452

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