GENERAL INFO

Title: 000085531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 1
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: -428.397932556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4252 -0.0162 -1.0189 1.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3702 -64.6467 -64.8589 0.0278 -0.8595 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -428.397939319 Eh
Zero-point correction 0.252959 Eh
Thermal correction to Energy 0.264324 Eh
Thermal correction to Enthalpy 0.265268 Eh
Thermal correction to Gibbs Free Energy 0.216944 Eh
Sum of electronic and zero-point Energies -428.144980 Eh
Sum of electronic and thermal Energies -428.133616 Eh
Sum of electronic and thermal Enthalpies -428.132671 Eh
Sum of electronic and thermal Free Energies -428.180996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4317 0.0113 -1.0097 1.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5132 -64.6465 -64.8411 0.0290 0.9429 0.0198

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