GENERAL INFO

Title: 000078236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53259
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: -428.395550253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0920 2.8533 -0.0741 2.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4981 -68.9613 -62.2691 -3.7312 0.0957 0.1852

JOB |

Energies

Energy Value Units
SCF Done: -428.395553609 Eh
Zero-point correction 0.249894 Eh
Thermal correction to Energy 0.263433 Eh
Thermal correction to Enthalpy 0.264377 Eh
Thermal correction to Gibbs Free Energy 0.207446 Eh
Sum of electronic and zero-point Energies -428.145659 Eh
Sum of electronic and thermal Energies -428.132121 Eh
Sum of electronic and thermal Enthalpies -428.131176 Eh
Sum of electronic and thermal Free Energies -428.188107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0847 -2.8545 0.0029 2.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4837 -69.1324 -62.2640 3.7946 -0.0022 0.0045

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