GENERAL INFO

Title: 000139488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70346
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: -308.169082668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 3.2122 0.6246 3.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6054 -47.0373 -41.9565 2.8425 -0.0372 -0.8954

JOB |

Energies

Energy Value Units
SCF Done: -308.169086714 Eh
Zero-point correction 0.119423 Eh
Thermal correction to Energy 0.127873 Eh
Thermal correction to Enthalpy 0.128817 Eh
Thermal correction to Gibbs Free Energy 0.086505 Eh
Sum of electronic and zero-point Energies -308.049664 Eh
Sum of electronic and thermal Energies -308.041214 Eh
Sum of electronic and thermal Enthalpies -308.040270 Eh
Sum of electronic and thermal Free Energies -308.082582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 3.0383 -1.1833 3.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1522 -47.0677 -42.4610 -2.2549 0.9390 1.7958

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