GENERAL INFO

Title: 000035482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24394
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: -349.863996566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5220 -1.2496 0.5833 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2746 -50.7133 -49.5010 -4.6342 0.1119 0.2407

JOB |

Energies

Energy Value Units
SCF Done: -349.864018427 Eh
Zero-point correction 0.194302 Eh
Thermal correction to Energy 0.205060 Eh
Thermal correction to Enthalpy 0.206004 Eh
Thermal correction to Gibbs Free Energy 0.157315 Eh
Sum of electronic and zero-point Energies -349.669717 Eh
Sum of electronic and thermal Energies -349.658958 Eh
Sum of electronic and thermal Enthalpies -349.658014 Eh
Sum of electronic and thermal Free Energies -349.706703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5017 1.3343 -0.4693 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2738 -50.8858 -49.5095 4.8098 0.1640 0.1960

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