GENERAL INFO

Title: 000141599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.452712405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 1.4519 0.1838 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6578 -46.5517 -50.8567 3.6462 -0.0714 0.4339

JOB |

Energies

Energy Value Units
SCF Done: -347.452704617 Eh
Zero-point correction 0.151697 Eh
Thermal correction to Energy 0.159504 Eh
Thermal correction to Enthalpy 0.160448 Eh
Thermal correction to Gibbs Free Energy 0.119788 Eh
Sum of electronic and zero-point Energies -347.301008 Eh
Sum of electronic and thermal Energies -347.293201 Eh
Sum of electronic and thermal Enthalpies -347.292257 Eh
Sum of electronic and thermal Free Energies -347.332917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 -1.4583 0.1216 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5958 -46.7429 -50.8655 3.5330 -0.0425 -0.4892

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