GENERAL INFO

Title: 000086770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58341
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: -389.144583579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 0.2674 2.8770 2.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4580 -56.6947 -62.8087 -0.1522 -0.9298 -0.1778

JOB |

Energies

Energy Value Units
SCF Done: -389.144577576 Eh
Zero-point correction 0.221910 Eh
Thermal correction to Energy 0.233923 Eh
Thermal correction to Enthalpy 0.234867 Eh
Thermal correction to Gibbs Free Energy 0.183974 Eh
Sum of electronic and zero-point Energies -388.922667 Eh
Sum of electronic and thermal Energies -388.910655 Eh
Sum of electronic and thermal Enthalpies -388.909711 Eh
Sum of electronic and thermal Free Energies -388.960604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 0.1664 -2.8812 2.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5335 -56.6693 -62.8281 0.2027 -1.1757 -0.1383

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