GENERAL INFO

Title: 000138149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -349.865057614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0386 -0.6292 1.5333 1.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5613 -52.1616 -50.6266 -0.2435 -0.5113 -0.4493

JOB |

Energies

Energy Value Units
SCF Done: -349.865063062 Eh
Zero-point correction 0.192253 Eh
Thermal correction to Energy 0.203164 Eh
Thermal correction to Enthalpy 0.204108 Eh
Thermal correction to Gibbs Free Energy 0.156437 Eh
Sum of electronic and zero-point Energies -349.672810 Eh
Sum of electronic and thermal Energies -349.661899 Eh
Sum of electronic and thermal Enthalpies -349.660955 Eh
Sum of electronic and thermal Free Energies -349.708626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1201 -1.6021 0.0684 1.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5459 -50.7985 -52.2765 -0.0738 -0.0084 0.0637

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