GENERAL INFO

Title: 000101135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.308993418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7501 -0.6468 1.5543 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4483 -69.6197 -73.2712 -4.4525 4.9233 2.1222

JOB |

Energies

Energy Value Units
SCF Done: -503.309024655 Eh
Zero-point correction 0.240776 Eh
Thermal correction to Energy 0.253394 Eh
Thermal correction to Enthalpy 0.254338 Eh
Thermal correction to Gibbs Free Energy 0.201862 Eh
Sum of electronic and zero-point Energies -503.068248 Eh
Sum of electronic and thermal Energies -503.055630 Eh
Sum of electronic and thermal Enthalpies -503.054686 Eh
Sum of electronic and thermal Free Energies -503.107163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7263 1.6763 -0.2448 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5164 -73.6996 -69.4014 -5.4372 3.3850 1.4961

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