GENERAL INFO

Title: 000013527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9972
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: -351.079331217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2833 -0.0102 -1.4597 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5976 -52.2964 -53.2806 -0.7673 -1.3665 -0.1241

JOB |

Energies

Energy Value Units
SCF Done: -351.079320920 Eh
Zero-point correction 0.216223 Eh
Thermal correction to Energy 0.227328 Eh
Thermal correction to Enthalpy 0.228273 Eh
Thermal correction to Gibbs Free Energy 0.180228 Eh
Sum of electronic and zero-point Energies -350.863098 Eh
Sum of electronic and thermal Energies -350.851992 Eh
Sum of electronic and thermal Enthalpies -350.851048 Eh
Sum of electronic and thermal Free Energies -350.899093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3344 -0.0674 -1.4471 1.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6863 -52.2913 -53.2702 -0.6857 1.5257 0.0747

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