GENERAL INFO

Title: 000285462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.113004540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6215 2.0893 1.3516 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9230 -70.5046 -72.6189 -7.1939 -2.0973 0.7906

JOB |

Energies

Energy Value Units
SCF Done: -502.112993211 Eh
Zero-point correction 0.217789 Eh
Thermal correction to Energy 0.230048 Eh
Thermal correction to Enthalpy 0.230992 Eh
Thermal correction to Gibbs Free Energy 0.179489 Eh
Sum of electronic and zero-point Energies -501.895204 Eh
Sum of electronic and thermal Energies -501.882945 Eh
Sum of electronic and thermal Enthalpies -501.882001 Eh
Sum of electronic and thermal Free Energies -501.933504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5989 2.1244 1.3236 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4660 -70.7719 -72.5933 -7.0993 -1.9282 0.7830

Report data Creative Commons License
This HTML file Creative Commons License