GENERAL INFO

Title: 000247183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.767176168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.8451 0.0003 0.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8722 -52.9985 -57.0556 0.0126 -6.9610 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -461.767172374 Eh
Zero-point correction 0.182649 Eh
Thermal correction to Energy 0.192730 Eh
Thermal correction to Enthalpy 0.193674 Eh
Thermal correction to Gibbs Free Energy 0.145677 Eh
Sum of electronic and zero-point Energies -461.584523 Eh
Sum of electronic and thermal Energies -461.574442 Eh
Sum of electronic and thermal Enthalpies -461.573498 Eh
Sum of electronic and thermal Free Energies -461.621495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8453 0.0001 0.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3198 -53.0992 -56.6079 0.0000 6.0580 0.0000

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