GENERAL INFO

Title: 000219509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O
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: -428.395738305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4186 2.7081 0.7654 2.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9165 -70.2090 -62.6163 1.6330 0.5120 -0.6551

JOB |

Energies

Energy Value Units
SCF Done: -428.395728484 Eh
Zero-point correction 0.249129 Eh
Thermal correction to Energy 0.262352 Eh
Thermal correction to Enthalpy 0.263296 Eh
Thermal correction to Gibbs Free Energy 0.209320 Eh
Sum of electronic and zero-point Energies -428.146600 Eh
Sum of electronic and thermal Energies -428.133376 Eh
Sum of electronic and thermal Enthalpies -428.132432 Eh
Sum of electronic and thermal Free Energies -428.186408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3661 -2.6954 -0.8345 2.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8562 -70.3643 -62.6367 -1.4359 -0.5406 -0.8624

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