GENERAL INFO

Title: 000142383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.402265511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 -1.4940 1.1866 1.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1067 -42.2905 -44.3270 -2.0669 2.0612 0.8667

JOB |

Energies

Energy Value Units
SCF Done: -309.402259104 Eh
Zero-point correction 0.145649 Eh
Thermal correction to Energy 0.153033 Eh
Thermal correction to Enthalpy 0.153977 Eh
Thermal correction to Gibbs Free Energy 0.113702 Eh
Sum of electronic and zero-point Energies -309.256610 Eh
Sum of electronic and thermal Energies -309.249226 Eh
Sum of electronic and thermal Enthalpies -309.248282 Eh
Sum of electronic and thermal Free Energies -309.288557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2167 1.4866 1.1931 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1150 -42.4455 -44.3441 -2.0092 -1.9638 -0.9232

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