GENERAL INFO

Title: 000093046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.181984955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5907 1.8328 1.3772 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8688 -69.4392 -67.2364 -3.8704 -3.4287 -2.7398

JOB |

Energies

Energy Value Units
SCF Done: -465.181951949 Eh
Zero-point correction 0.236435 Eh
Thermal correction to Energy 0.247009 Eh
Thermal correction to Enthalpy 0.247953 Eh
Thermal correction to Gibbs Free Energy 0.201633 Eh
Sum of electronic and zero-point Energies -464.945517 Eh
Sum of electronic and thermal Energies -464.934943 Eh
Sum of electronic and thermal Enthalpies -464.933999 Eh
Sum of electronic and thermal Free Energies -464.980319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 1.8525 -1.4045 2.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2542 -69.6535 -67.5120 3.6317 -3.2960 2.9928

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