GENERAL INFO

Title: 000094251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61886
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: -503.559609498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3207 -0.7261 -1.2518 1.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8343 -65.4333 -74.0180 -1.1493 1.7316 -1.0078

JOB |

Energies

Energy Value Units
SCF Done: -503.559587465 Eh
Zero-point correction 0.255149 Eh
Thermal correction to Energy 0.269307 Eh
Thermal correction to Enthalpy 0.270252 Eh
Thermal correction to Gibbs Free Energy 0.212036 Eh
Sum of electronic and zero-point Energies -503.304438 Eh
Sum of electronic and thermal Energies -503.290280 Eh
Sum of electronic and thermal Enthalpies -503.289336 Eh
Sum of electronic and thermal Free Energies -503.347551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 0.7820 -1.2123 1.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7213 -65.5434 -74.0053 -1.0437 -1.7374 1.3718

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