GENERAL INFO

Title: 000075174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.461896721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0818 0.3973 0.0362 3.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5171 -76.3325 -82.9088 -4.1045 0.0769 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -578.461871852 Eh
Zero-point correction 0.243564 Eh
Thermal correction to Energy 0.257776 Eh
Thermal correction to Enthalpy 0.258720 Eh
Thermal correction to Gibbs Free Energy 0.204502 Eh
Sum of electronic and zero-point Energies -578.218308 Eh
Sum of electronic and thermal Energies -578.204096 Eh
Sum of electronic and thermal Enthalpies -578.203151 Eh
Sum of electronic and thermal Free Energies -578.257370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0610 -0.5349 0.0186 3.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5278 -76.5967 -82.9096 -3.3185 -0.0580 0.0438

Report data Creative Commons License
This HTML file Creative Commons License