GENERAL INFO

Title: 000003338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1993
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: -503.305350792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4868 -1.6250 0.3669 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3709 -74.5407 -73.3118 -2.0195 -0.5222 -1.2801

JOB |

Energies

Energy Value Units
SCF Done: -503.305343647 Eh
Zero-point correction 0.241577 Eh
Thermal correction to Energy 0.254361 Eh
Thermal correction to Enthalpy 0.255305 Eh
Thermal correction to Gibbs Free Energy 0.201001 Eh
Sum of electronic and zero-point Energies -503.063767 Eh
Sum of electronic and thermal Energies -503.050982 Eh
Sum of electronic and thermal Enthalpies -503.050038 Eh
Sum of electronic and thermal Free Energies -503.104343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4807 -1.6093 0.4375 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1329 -74.6706 -73.1935 -1.6508 -0.5083 -1.2493

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