GENERAL INFO

Title: 000272079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O
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: -347.458027404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2574 -0.0751 -1.4941 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1667 -44.4903 -50.4629 -0.1067 -7.0459 1.2286

JOB |

Energies

Energy Value Units
SCF Done: -347.458096819 Eh
Zero-point correction 0.152396 Eh
Thermal correction to Energy 0.159994 Eh
Thermal correction to Enthalpy 0.160938 Eh
Thermal correction to Gibbs Free Energy 0.120545 Eh
Sum of electronic and zero-point Energies -347.305701 Eh
Sum of electronic and thermal Energies -347.298103 Eh
Sum of electronic and thermal Enthalpies -347.297158 Eh
Sum of electronic and thermal Free Energies -347.337551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2267 0.1444 -1.5144 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7021 -44.1800 -51.0597 -0.4486 6.7990 -1.0730

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