GENERAL INFO

Title: 000143625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77815
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: -426.210190384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 -0.0235 0.2021 0.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3849 -56.7394 -58.3916 0.9485 0.3746 -4.4287

JOB |

Energies

Energy Value Units
SCF Done: -426.210208360 Eh
Zero-point correction 0.220231 Eh
Thermal correction to Energy 0.232355 Eh
Thermal correction to Enthalpy 0.233299 Eh
Thermal correction to Gibbs Free Energy 0.183859 Eh
Sum of electronic and zero-point Energies -425.989977 Eh
Sum of electronic and thermal Energies -425.977853 Eh
Sum of electronic and thermal Enthalpies -425.976909 Eh
Sum of electronic and thermal Free Energies -426.026349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 0.0388 -0.1987 0.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3646 -56.2341 -58.9145 -0.8825 -0.3718 -4.3065

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