GENERAL INFO

Title: 000102491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.547262846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 0.2694 1.9332 1.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1037 -62.5318 -74.7405 1.2894 -3.2873 -4.7000

JOB |

Energies

Energy Value Units
SCF Done: -503.547263552 Eh
Zero-point correction 0.254674 Eh
Thermal correction to Energy 0.269237 Eh
Thermal correction to Enthalpy 0.270182 Eh
Thermal correction to Gibbs Free Energy 0.211907 Eh
Sum of electronic and zero-point Energies -503.292590 Eh
Sum of electronic and thermal Energies -503.278026 Eh
Sum of electronic and thermal Enthalpies -503.277082 Eh
Sum of electronic and thermal Free Energies -503.335357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2039 -0.2648 -1.9346 1.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1050 -62.4881 -74.8383 -1.2817 3.2846 -4.6655

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