GENERAL INFO

Title: 000034717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.281161887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7678 -0.1831 0.6429 1.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3452 -70.7270 -61.6108 -1.3193 -0.5262 -0.8944

JOB |

Energies

Energy Value Units
SCF Done: -464.281132602 Eh
Zero-point correction 0.227266 Eh
Thermal correction to Energy 0.239286 Eh
Thermal correction to Enthalpy 0.240230 Eh
Thermal correction to Gibbs Free Energy 0.189580 Eh
Sum of electronic and zero-point Energies -464.053866 Eh
Sum of electronic and thermal Energies -464.041847 Eh
Sum of electronic and thermal Enthalpies -464.040903 Eh
Sum of electronic and thermal Free Energies -464.091552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7467 0.1548 0.6740 1.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3300 -70.8424 -61.5755 -1.0624 0.6311 0.2841

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