GENERAL INFO

Title: 000091962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58727
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: -389.116571336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 1.4352 -1.1484 1.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7356 -55.0474 -57.6106 1.6159 -2.1685 2.8500

JOB |

Energies

Energy Value Units
SCF Done: -389.116590108 Eh
Zero-point correction 0.221734 Eh
Thermal correction to Energy 0.233661 Eh
Thermal correction to Enthalpy 0.234605 Eh
Thermal correction to Gibbs Free Energy 0.183040 Eh
Sum of electronic and zero-point Energies -388.894856 Eh
Sum of electronic and thermal Energies -388.882929 Eh
Sum of electronic and thermal Enthalpies -388.881985 Eh
Sum of electronic and thermal Free Energies -388.933551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 -1.4424 -1.1393 1.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9751 -55.1130 -57.5040 1.5025 2.2371 -2.8090

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