GENERAL INFO

Title: 000296927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189359
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: -460.691990314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9531 0.6961 -1.0121 2.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9128 -58.6231 -60.3802 3.1261 -4.2116 2.2559

JOB |

Energies

Energy Value Units
SCF Done: -460.692043151 Eh
Zero-point correction 0.164051 Eh
Thermal correction to Energy 0.172048 Eh
Thermal correction to Enthalpy 0.172992 Eh
Thermal correction to Gibbs Free Energy 0.131120 Eh
Sum of electronic and zero-point Energies -460.527992 Eh
Sum of electronic and thermal Energies -460.519996 Eh
Sum of electronic and thermal Enthalpies -460.519051 Eh
Sum of electronic and thermal Free Energies -460.560923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9365 1.2536 0.0011 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6973 -62.0417 -57.0884 5.1306 0.0096 0.0112

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