GENERAL INFO

Title: 000070271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.919826497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6046 -2.0551 -0.2655 2.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8230 -54.6512 -57.1361 8.0415 -0.2518 -0.3841

JOB |

Energies

Energy Value Units
SCF Done: -387.919818019 Eh
Zero-point correction 0.202743 Eh
Thermal correction to Energy 0.211522 Eh
Thermal correction to Enthalpy 0.212466 Eh
Thermal correction to Gibbs Free Energy 0.169201 Eh
Sum of electronic and zero-point Energies -387.717075 Eh
Sum of electronic and thermal Energies -387.708296 Eh
Sum of electronic and thermal Enthalpies -387.707352 Eh
Sum of electronic and thermal Free Energies -387.750617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5984 2.0635 0.2086 2.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7350 -54.8488 -57.1119 -7.9949 0.4618 -0.3924

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