GENERAL INFO

Title: 000251186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155224
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: -503.520916159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5273 0.2956 0.1191 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7100 -66.8689 -72.4135 2.8714 0.0973 1.2141

JOB |

Energies

Energy Value Units
SCF Done: -503.520860687 Eh
Zero-point correction 0.256788 Eh
Thermal correction to Energy 0.269224 Eh
Thermal correction to Enthalpy 0.270168 Eh
Thermal correction to Gibbs Free Energy 0.219315 Eh
Sum of electronic and zero-point Energies -503.264073 Eh
Sum of electronic and thermal Energies -503.251637 Eh
Sum of electronic and thermal Enthalpies -503.250693 Eh
Sum of electronic and thermal Free Energies -503.301545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4853 0.3381 0.4461 2.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2979 -66.6701 -72.1140 2.5570 -2.3344 -0.8639

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