GENERAL INFO

Title: 000061013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -308.144957548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1194 -1.9215 -1.3200 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0246 -41.2266 -44.7935 4.7549 4.0545 -1.3146

JOB |

Energies

Energy Value Units
SCF Done: -308.144956275 Eh
Zero-point correction 0.118987 Eh
Thermal correction to Energy 0.127739 Eh
Thermal correction to Enthalpy 0.128683 Eh
Thermal correction to Gibbs Free Energy 0.085257 Eh
Sum of electronic and zero-point Energies -308.025969 Eh
Sum of electronic and thermal Energies -308.017217 Eh
Sum of electronic and thermal Enthalpies -308.016273 Eh
Sum of electronic and thermal Free Energies -308.059700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0932 1.9169 1.3482 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5523 -41.2888 -44.8688 -4.4168 -3.8057 -1.2683

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