GENERAL INFO

Title: 000021599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14210
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: -349.897109342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6518 -0.9827 1.0381 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5569 -52.3663 -47.9427 2.9021 -3.8423 1.8559

JOB |

Energies

Energy Value Units
SCF Done: -349.897126954 Eh
Zero-point correction 0.198096 Eh
Thermal correction to Energy 0.206656 Eh
Thermal correction to Enthalpy 0.207600 Eh
Thermal correction to Gibbs Free Energy 0.165716 Eh
Sum of electronic and zero-point Energies -349.699031 Eh
Sum of electronic and thermal Energies -349.690471 Eh
Sum of electronic and thermal Enthalpies -349.689527 Eh
Sum of electronic and thermal Free Energies -349.731411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6366 0.9859 1.0590 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4995 -52.3462 -48.0721 2.8825 3.9518 -1.9709

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