GENERAL INFO

Title: 000121773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92283
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: -503.312960362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3348 2.3332 -1.0197 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3874 -74.1449 -72.1173 -8.6019 1.8801 0.6390

JOB |

Energies

Energy Value Units
SCF Done: -503.312999432 Eh
Zero-point correction 0.243968 Eh
Thermal correction to Energy 0.255173 Eh
Thermal correction to Enthalpy 0.256117 Eh
Thermal correction to Gibbs Free Energy 0.207314 Eh
Sum of electronic and zero-point Energies -503.069032 Eh
Sum of electronic and thermal Energies -503.057827 Eh
Sum of electronic and thermal Enthalpies -503.056882 Eh
Sum of electronic and thermal Free Energies -503.105685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2749 -2.4055 1.1012 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1085 -74.7470 -72.1824 8.9679 -2.1367 0.8575

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