GENERAL INFO

Title: 000215334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127436
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: -347.397890683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6485 0.4914 0.9070 1.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6240 -46.4332 -49.6128 0.9589 4.5414 0.3950

JOB |

Energies

Energy Value Units
SCF Done: -347.397848669 Eh
Zero-point correction 0.146269 Eh
Thermal correction to Energy 0.156023 Eh
Thermal correction to Enthalpy 0.156967 Eh
Thermal correction to Gibbs Free Energy 0.112507 Eh
Sum of electronic and zero-point Energies -347.251580 Eh
Sum of electronic and thermal Energies -347.241826 Eh
Sum of electronic and thermal Enthalpies -347.240882 Eh
Sum of electronic and thermal Free Energies -347.285341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 1.1629 -0.2225 1.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2254 -50.4882 -48.1511 -2.0891 -0.3791 2.9231

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