GENERAL INFO

Title: 000144525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77143
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: -347.435177329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8444 -3.5231 0.0376 3.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6394 -54.6578 -47.6755 -2.1840 0.1003 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -347.435175903 Eh
Zero-point correction 0.147471 Eh
Thermal correction to Energy 0.156997 Eh
Thermal correction to Enthalpy 0.157941 Eh
Thermal correction to Gibbs Free Energy 0.110791 Eh
Sum of electronic and zero-point Energies -347.287705 Eh
Sum of electronic and thermal Energies -347.278179 Eh
Sum of electronic and thermal Enthalpies -347.277235 Eh
Sum of electronic and thermal Free Energies -347.324385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8499 -3.5204 0.0168 3.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2136 -55.0795 -47.6753 -2.4430 0.1055 -0.0438

Report data Creative Commons License
This HTML file Creative Commons License