GENERAL INFO

Title: 000012186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 1
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: -351.081603705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7204 0.8312 -0.6425 2.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0924 -53.9042 -50.6593 2.6877 1.8685 2.3606

JOB |

Energies

Energy Value Units
SCF Done: -351.081600738 Eh
Zero-point correction 0.217039 Eh
Thermal correction to Energy 0.227946 Eh
Thermal correction to Enthalpy 0.228890 Eh
Thermal correction to Gibbs Free Energy 0.180558 Eh
Sum of electronic and zero-point Energies -350.864562 Eh
Sum of electronic and thermal Energies -350.853655 Eh
Sum of electronic and thermal Enthalpies -350.852710 Eh
Sum of electronic and thermal Free Energies -350.901043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7622 -0.7607 -0.6161 2.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2754 -53.6456 -50.7985 2.8341 -1.7050 -2.4180

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