GENERAL INFO

Title: 000074316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -424.815542662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1242 -1.1920 -0.3066 1.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8035 -61.0383 -64.0730 0.9701 2.0982 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -424.815544954 Eh
Zero-point correction 0.184519 Eh
Thermal correction to Energy 0.195002 Eh
Thermal correction to Enthalpy 0.195946 Eh
Thermal correction to Gibbs Free Energy 0.147883 Eh
Sum of electronic and zero-point Energies -424.631026 Eh
Sum of electronic and thermal Energies -424.620543 Eh
Sum of electronic and thermal Enthalpies -424.619599 Eh
Sum of electronic and thermal Free Energies -424.667662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1334 -1.1834 0.3062 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7586 -61.0088 -64.0839 -0.9056 2.0874 -0.0044

Report data Creative Commons License
This HTML file Creative Commons License