GENERAL INFO

Title: 000107599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84892
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: -503.272022827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1820 -0.1465 0.3509 0.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8711 -66.2256 -71.6944 0.9010 -2.0570 0.6859

JOB |

Energies

Energy Value Units
SCF Done: -503.272042784 Eh
Zero-point correction 0.239232 Eh
Thermal correction to Energy 0.252770 Eh
Thermal correction to Enthalpy 0.253714 Eh
Thermal correction to Gibbs Free Energy 0.196996 Eh
Sum of electronic and zero-point Energies -503.032810 Eh
Sum of electronic and thermal Energies -503.019273 Eh
Sum of electronic and thermal Enthalpies -503.018329 Eh
Sum of electronic and thermal Free Energies -503.075047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1684 0.1544 0.3545 0.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9937 -66.1753 -71.5910 0.5613 2.0716 -0.5899

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