GENERAL INFO

Title: 000028536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -384.554558002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7415 -0.4619 -0.1999 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0405 -47.0493 -46.0249 5.5149 4.7593 -1.6842

JOB |

Energies

Energy Value Units
SCF Done: -384.554575085 Eh
Zero-point correction 0.147429 Eh
Thermal correction to Energy 0.157070 Eh
Thermal correction to Enthalpy 0.158014 Eh
Thermal correction to Gibbs Free Energy 0.112439 Eh
Sum of electronic and zero-point Energies -384.407146 Eh
Sum of electronic and thermal Energies -384.397505 Eh
Sum of electronic and thermal Enthalpies -384.396561 Eh
Sum of electronic and thermal Free Energies -384.442136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7439 0.4598 0.1678 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8158 -47.2501 -45.7677 -5.7910 -4.3691 -1.5584

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