GENERAL INFO

Title: 000070620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46925
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: -384.561533837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0152 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4011 -48.7232 -46.4432 -18.4557 -0.1180 -0.0245

JOB |

Energies

Energy Value Units
SCF Done: -384.561534372 Eh
Zero-point correction 0.146693 Eh
Thermal correction to Energy 0.156428 Eh
Thermal correction to Enthalpy 0.157372 Eh
Thermal correction to Gibbs Free Energy 0.109971 Eh
Sum of electronic and zero-point Energies -384.414841 Eh
Sum of electronic and thermal Energies -384.405106 Eh
Sum of electronic and thermal Enthalpies -384.404162 Eh
Sum of electronic and thermal Free Energies -384.451563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0152 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9500 -49.1743 -46.4430 -18.6533 0.0101 0.0011

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