GENERAL INFO

Title: 000031904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19887
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: -426.210193758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 -2.7628 -1.8251 3.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7047 -60.6018 -54.4703 -4.2322 -2.8839 -1.9923

JOB |

Energies

Energy Value Units
SCF Done: -426.210208732 Eh
Zero-point correction 0.220165 Eh
Thermal correction to Energy 0.232536 Eh
Thermal correction to Enthalpy 0.233480 Eh
Thermal correction to Gibbs Free Energy 0.181301 Eh
Sum of electronic and zero-point Energies -425.990044 Eh
Sum of electronic and thermal Energies -425.977673 Eh
Sum of electronic and thermal Enthalpies -425.976729 Eh
Sum of electronic and thermal Free Energies -426.028907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 -2.7064 1.9079 3.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7060 -60.4358 -54.8322 4.1514 -3.0192 2.3252

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