GENERAL INFO

Title: 000273705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170403
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: -461.865843738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0662 -0.1261 -1.0392 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3368 -57.3953 -61.0377 -0.5570 0.0394 4.8009

JOB |

Energies

Energy Value Units
SCF Done: -461.865870649 Eh
Zero-point correction 0.184895 Eh
Thermal correction to Energy 0.194523 Eh
Thermal correction to Enthalpy 0.195467 Eh
Thermal correction to Gibbs Free Energy 0.150388 Eh
Sum of electronic and zero-point Energies -461.680976 Eh
Sum of electronic and thermal Energies -461.671348 Eh
Sum of electronic and thermal Enthalpies -461.670404 Eh
Sum of electronic and thermal Free Energies -461.715483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0793 0.0056 -1.0088 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9934 -57.3271 -61.2250 -1.2600 -0.2325 4.7720

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