GENERAL INFO

Title: 000225384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134672
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: -503.521060608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8190 0.3697 -0.2465 0.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6561 -67.7008 -70.0009 -0.9230 0.4636 4.4044

JOB |

Energies

Energy Value Units
SCF Done: -503.521054320 Eh
Zero-point correction 0.258175 Eh
Thermal correction to Energy 0.270310 Eh
Thermal correction to Enthalpy 0.271254 Eh
Thermal correction to Gibbs Free Energy 0.220708 Eh
Sum of electronic and zero-point Energies -503.262879 Eh
Sum of electronic and thermal Energies -503.250744 Eh
Sum of electronic and thermal Enthalpies -503.249800 Eh
Sum of electronic and thermal Free Energies -503.300346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8176 0.3724 -0.2469 0.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6149 -67.6087 -70.0845 -0.9240 0.4935 4.3815

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