GENERAL INFO

Title: 000008035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5614
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: -384.592135588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -0.0326 2.8193 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4907 -52.5048 -49.3624 -12.3354 -0.1307 -0.0842

JOB |

Energies

Energy Value Units
SCF Done: -384.592135502 Eh
Zero-point correction 0.146685 Eh
Thermal correction to Energy 0.156656 Eh
Thermal correction to Enthalpy 0.157600 Eh
Thermal correction to Gibbs Free Energy 0.110176 Eh
Sum of electronic and zero-point Energies -384.445450 Eh
Sum of electronic and thermal Energies -384.435479 Eh
Sum of electronic and thermal Enthalpies -384.434535 Eh
Sum of electronic and thermal Free Energies -384.481959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.0001 2.8195 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5801 -54.4163 -48.3221 -11.7064 -0.0008 0.0008

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