GENERAL INFO

Title: 000094746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61554
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: -384.602532137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6144 5.1151 0.0283 5.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7224 -55.2220 -46.3676 -3.0156 -0.3447 -0.2291

JOB |

Energies

Energy Value Units
SCF Done: -384.602530716 Eh
Zero-point correction 0.150536 Eh
Thermal correction to Energy 0.158811 Eh
Thermal correction to Enthalpy 0.159755 Eh
Thermal correction to Gibbs Free Energy 0.118270 Eh
Sum of electronic and zero-point Energies -384.451994 Eh
Sum of electronic and thermal Energies -384.443720 Eh
Sum of electronic and thermal Enthalpies -384.442776 Eh
Sum of electronic and thermal Free Energies -384.484261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2079 -5.1478 -0.0393 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3187 -56.2049 -46.3587 2.5943 0.3169 -0.1908

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