GENERAL INFO

Title: 000108716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85803
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: -464.230696008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8671 -1.8669 -0.8947 2.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2370 -59.9172 -62.8176 -0.9749 -0.5297 2.8565

JOB |

Energies

Energy Value Units
SCF Done: -464.230743634 Eh
Zero-point correction 0.225262 Eh
Thermal correction to Energy 0.238521 Eh
Thermal correction to Enthalpy 0.239465 Eh
Thermal correction to Gibbs Free Energy 0.184378 Eh
Sum of electronic and zero-point Energies -464.005482 Eh
Sum of electronic and thermal Energies -463.992223 Eh
Sum of electronic and thermal Enthalpies -463.991279 Eh
Sum of electronic and thermal Free Energies -464.046366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8774 1.6774 1.2069 2.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3170 -61.1366 -61.5795 0.9537 0.4247 3.2127

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