GENERAL INFO

Title: 000260917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158781
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: -347.459656359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 -0.4974 -0.9461 2.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4094 -46.4548 -46.2263 1.5348 3.4519 0.5358

JOB |

Energies

Energy Value Units
SCF Done: -347.459699225 Eh
Zero-point correction 0.154295 Eh
Thermal correction to Energy 0.160564 Eh
Thermal correction to Enthalpy 0.161509 Eh
Thermal correction to Gibbs Free Energy 0.124417 Eh
Sum of electronic and zero-point Energies -347.305405 Eh
Sum of electronic and thermal Energies -347.299135 Eh
Sum of electronic and thermal Enthalpies -347.298191 Eh
Sum of electronic and thermal Free Energies -347.335283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0175 0.4999 0.8475 2.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4327 -46.1930 -46.0379 -1.2795 -2.9296 0.7883

Report data Creative Commons License
This HTML file Creative Commons License