GENERAL INFO

Title: 000078293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53217
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: -389.146708409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9462 -1.6100 -0.7306 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3004 -57.5345 -57.1243 6.2667 2.7684 -0.3212

JOB |

Energies

Energy Value Units
SCF Done: -389.146688529 Eh
Zero-point correction 0.226074 Eh
Thermal correction to Energy 0.236026 Eh
Thermal correction to Enthalpy 0.236970 Eh
Thermal correction to Gibbs Free Energy 0.191506 Eh
Sum of electronic and zero-point Energies -388.920614 Eh
Sum of electronic and thermal Energies -388.910663 Eh
Sum of electronic and thermal Enthalpies -388.909718 Eh
Sum of electronic and thermal Free Energies -388.955182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9166 1.6195 0.7471 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0937 -57.6785 -57.1913 -6.2982 -2.8350 -0.4271

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