GENERAL INFO

Title: 000138614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -428.397227367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6542 -0.4921 0.7758 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4752 -63.3324 -63.8259 3.7546 0.8460 2.0944

JOB |

Energies

Energy Value Units
SCF Done: -428.397145527 Eh
Zero-point correction 0.253843 Eh
Thermal correction to Energy 0.265273 Eh
Thermal correction to Enthalpy 0.266217 Eh
Thermal correction to Gibbs Free Energy 0.216766 Eh
Sum of electronic and zero-point Energies -428.143303 Eh
Sum of electronic and thermal Energies -428.131873 Eh
Sum of electronic and thermal Enthalpies -428.130929 Eh
Sum of electronic and thermal Free Energies -428.180379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6674 -0.4539 0.7709 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5074 -63.1661 -63.8214 3.7546 0.8311 2.1177

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