GENERAL INFO

Title: 000007632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4240
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: -503.311603640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0385 -0.2012 1.7374 1.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8813 -66.0904 -78.2896 1.8282 -3.3323 1.5928

JOB |

Energies

Energy Value Units
SCF Done: -503.311609412 Eh
Zero-point correction 0.240780 Eh
Thermal correction to Energy 0.253477 Eh
Thermal correction to Enthalpy 0.254421 Eh
Thermal correction to Gibbs Free Energy 0.201038 Eh
Sum of electronic and zero-point Energies -503.070830 Eh
Sum of electronic and thermal Energies -503.058133 Eh
Sum of electronic and thermal Enthalpies -503.057188 Eh
Sum of electronic and thermal Free Energies -503.110571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 -0.2182 1.7352 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8826 -66.1278 -78.2845 1.8369 -2.9736 1.7068

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