GENERAL INFO

Title: 000075022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -426.215464054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4495 0.8887 0.3645 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5475 -59.4737 -55.0388 1.2410 -1.2593 1.0294

JOB |

Energies

Energy Value Units
SCF Done: -426.215425449 Eh
Zero-point correction 0.221694 Eh
Thermal correction to Energy 0.233276 Eh
Thermal correction to Enthalpy 0.234220 Eh
Thermal correction to Gibbs Free Energy 0.185793 Eh
Sum of electronic and zero-point Energies -425.993732 Eh
Sum of electronic and thermal Energies -425.982150 Eh
Sum of electronic and thermal Enthalpies -425.981205 Eh
Sum of electronic and thermal Free Energies -426.029633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2388 1.3088 -0.7863 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9864 -60.2440 -54.7487 -2.3776 0.0123 -0.3086

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