GENERAL INFO

Title: 000019576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -389.146223542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 -0.3800 -0.7903 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2685 -56.5305 -57.3133 3.7622 -0.0732 -2.1130

JOB |

Energies

Energy Value Units
SCF Done: -389.146207245 Eh
Zero-point correction 0.225828 Eh
Thermal correction to Energy 0.235849 Eh
Thermal correction to Enthalpy 0.236793 Eh
Thermal correction to Gibbs Free Energy 0.191081 Eh
Sum of electronic and zero-point Energies -388.920380 Eh
Sum of electronic and thermal Energies -388.910358 Eh
Sum of electronic and thermal Enthalpies -388.909414 Eh
Sum of electronic and thermal Free Energies -388.955127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6720 -0.3725 0.7739 1.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2018 -56.4984 -57.3193 -3.7724 -0.0816 2.0795

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