GENERAL INFO

Title: 000298082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O2
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: -383.320845735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3919 -0.6448 -1.5429 1.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0479 -42.8471 -43.2847 1.5093 -4.4979 0.4824

JOB |

Energies

Energy Value Units
SCF Done: -383.320862723 Eh
Zero-point correction 0.128231 Eh
Thermal correction to Energy 0.135434 Eh
Thermal correction to Enthalpy 0.136378 Eh
Thermal correction to Gibbs Free Energy 0.096750 Eh
Sum of electronic and zero-point Energies -383.192632 Eh
Sum of electronic and thermal Energies -383.185429 Eh
Sum of electronic and thermal Enthalpies -383.184484 Eh
Sum of electronic and thermal Free Energies -383.224113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2579 0.7937 1.5014 1.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5439 -42.5618 -43.9134 -0.1085 5.7755 0.3501

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