GENERAL INFO

Title: 000285562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.707446020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7823 2.8061 -0.4437 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4128 -79.6368 -73.9314 -9.2604 1.0999 0.6064

JOB |

Energies

Energy Value Units
SCF Done: -505.707440466 Eh
Zero-point correction 0.286752 Eh
Thermal correction to Energy 0.300370 Eh
Thermal correction to Enthalpy 0.301314 Eh
Thermal correction to Gibbs Free Energy 0.245017 Eh
Sum of electronic and zero-point Energies -505.420688 Eh
Sum of electronic and thermal Energies -505.407071 Eh
Sum of electronic and thermal Enthalpies -505.406127 Eh
Sum of electronic and thermal Free Energies -505.462423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 2.8079 0.4140 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4592 -79.6090 -73.9583 9.2436 1.0290 -0.6968

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