GENERAL INFO

Title: 000141573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.127499950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 1.0288 0.1979 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3669 -68.9045 -74.4331 -3.0565 0.1386 -0.3600

JOB |

Energies

Energy Value Units
SCF Done: -502.127512657 Eh
Zero-point correction 0.218894 Eh
Thermal correction to Energy 0.230522 Eh
Thermal correction to Enthalpy 0.231466 Eh
Thermal correction to Gibbs Free Energy 0.181902 Eh
Sum of electronic and zero-point Energies -501.908619 Eh
Sum of electronic and thermal Energies -501.896991 Eh
Sum of electronic and thermal Enthalpies -501.896047 Eh
Sum of electronic and thermal Free Energies -501.945610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3955 -0.9987 0.1936 1.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5181 -68.9694 -74.4273 -2.9015 -0.1505 0.4070

Report data Creative Commons License
This HTML file Creative Commons License