GENERAL INFO

Title: 000251267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155174
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: -503.535827831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1312 -0.3169 0.1262 0.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5322 -77.1139 -66.7832 -0.3801 -0.9680 -3.8343

JOB |

Energies

Energy Value Units
SCF Done: -503.535864083 Eh
Zero-point correction 0.257787 Eh
Thermal correction to Energy 0.270291 Eh
Thermal correction to Enthalpy 0.271235 Eh
Thermal correction to Gibbs Free Energy 0.219863 Eh
Sum of electronic and zero-point Energies -503.278077 Eh
Sum of electronic and thermal Energies -503.265574 Eh
Sum of electronic and thermal Enthalpies -503.264629 Eh
Sum of electronic and thermal Free Energies -503.316001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 0.3235 0.1108 0.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5083 -76.6582 -67.2110 -0.3934 0.9585 4.3415

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