GENERAL INFO

Title: 000102862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.457058419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0747 0.3644 2.8707 3.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0033 -75.4390 -76.7232 -2.0839 -4.0818 -5.2056

JOB |

Energies

Energy Value Units
SCF Done: -504.457084512 Eh
Zero-point correction 0.258421 Eh
Thermal correction to Energy 0.273912 Eh
Thermal correction to Enthalpy 0.274856 Eh
Thermal correction to Gibbs Free Energy 0.213227 Eh
Sum of electronic and zero-point Energies -504.198663 Eh
Sum of electronic and thermal Energies -504.183173 Eh
Sum of electronic and thermal Enthalpies -504.182228 Eh
Sum of electronic and thermal Free Energies -504.243857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0873 0.4218 2.8539 3.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5770 -75.7160 -76.1747 -2.2489 -4.4400 -4.8877

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