GENERAL INFO

Title: 000074346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42226
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: -347.489053242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1184 -0.3113 -0.0815 0.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2110 -46.7566 -50.6715 -1.2546 1.6427 -0.1833

JOB |

Energies

Energy Value Units
SCF Done: -347.489050321 Eh
Zero-point correction 0.151080 Eh
Thermal correction to Energy 0.159579 Eh
Thermal correction to Enthalpy 0.160524 Eh
Thermal correction to Gibbs Free Energy 0.117656 Eh
Sum of electronic and zero-point Energies -347.337971 Eh
Sum of electronic and thermal Energies -347.329471 Eh
Sum of electronic and thermal Enthalpies -347.328527 Eh
Sum of electronic and thermal Free Energies -347.371394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1216 0.2898 -0.1374 0.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1694 -46.7951 -50.6398 -1.5329 -1.2462 -0.5810

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