GENERAL INFO

Title: 000246588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.552659403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 -1.3862 -1.1061 1.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3222 -71.2282 -70.3688 0.7029 1.9926 -6.2524

JOB |

Energies

Energy Value Units
SCF Done: -503.552629103 Eh
Zero-point correction 0.254227 Eh
Thermal correction to Energy 0.268085 Eh
Thermal correction to Enthalpy 0.269029 Eh
Thermal correction to Gibbs Free Energy 0.215418 Eh
Sum of electronic and zero-point Energies -503.298402 Eh
Sum of electronic and thermal Energies -503.284544 Eh
Sum of electronic and thermal Enthalpies -503.283600 Eh
Sum of electronic and thermal Free Energies -503.337211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 -1.4568 -0.9344 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7434 -72.4038 -68.8192 1.5390 2.3395 -5.8051

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