GENERAL INFO

Title: 000231934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O
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: -461.652896642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0321 3.1395 0.2498 3.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1112 -64.1318 -69.1167 4.5369 -0.0735 -0.2310

JOB |

Energies

Energy Value Units
SCF Done: -461.652905446 Eh
Zero-point correction 0.168046 Eh
Thermal correction to Energy 0.178365 Eh
Thermal correction to Enthalpy 0.179309 Eh
Thermal correction to Gibbs Free Energy 0.130934 Eh
Sum of electronic and zero-point Energies -461.484859 Eh
Sum of electronic and thermal Energies -461.474540 Eh
Sum of electronic and thermal Enthalpies -461.473596 Eh
Sum of electronic and thermal Free Energies -461.521971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 -3.1478 0.0524 3.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9648 -64.4788 -69.0647 3.8627 0.0176 0.1819

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