GENERAL INFO

Title: 000162409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 2
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: -461.894048722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1747 1.1238 -0.0256 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8278 -62.8444 -59.6355 0.0846 -0.2212 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -461.894038317 Eh
Zero-point correction 0.183947 Eh
Thermal correction to Energy 0.194431 Eh
Thermal correction to Enthalpy 0.195375 Eh
Thermal correction to Gibbs Free Energy 0.147262 Eh
Sum of electronic and zero-point Energies -461.710092 Eh
Sum of electronic and thermal Energies -461.699607 Eh
Sum of electronic and thermal Enthalpies -461.698663 Eh
Sum of electronic and thermal Free Energies -461.746777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 -1.1339 -0.0853 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7379 -62.7899 -59.6046 0.1347 0.2485 -0.0070

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