GENERAL INFO

Title: 000069817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49628
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: -309.403278707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7930 -2.8613 0.1832 2.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8755 -45.1627 -41.4463 -9.0677 0.3705 -1.1550

JOB |

Energies

Energy Value Units
SCF Done: -309.403286462 Eh
Zero-point correction 0.143003 Eh
Thermal correction to Energy 0.151495 Eh
Thermal correction to Enthalpy 0.152439 Eh
Thermal correction to Gibbs Free Energy 0.109169 Eh
Sum of electronic and zero-point Energies -309.260283 Eh
Sum of electronic and thermal Energies -309.251792 Eh
Sum of electronic and thermal Enthalpies -309.250847 Eh
Sum of electronic and thermal Free Energies -309.294118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7632 2.8744 0.0692 2.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6750 -45.2444 -41.6775 9.0944 0.4495 -1.5275

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