GENERAL INFO

Title: 000086501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58534
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: -349.894170575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3027 1.2852 2.5650 2.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9920 -50.4184 -54.3427 0.3611 2.0946 -1.5647

JOB |

Energies

Energy Value Units
SCF Done: -349.894149600 Eh
Zero-point correction 0.193916 Eh
Thermal correction to Energy 0.204647 Eh
Thermal correction to Enthalpy 0.205591 Eh
Thermal correction to Gibbs Free Energy 0.157116 Eh
Sum of electronic and zero-point Energies -349.700234 Eh
Sum of electronic and thermal Energies -349.689502 Eh
Sum of electronic and thermal Enthalpies -349.688558 Eh
Sum of electronic and thermal Free Energies -349.737033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3335 0.9101 -2.7173 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0542 -50.0847 -54.6616 -0.0623 2.1899 1.0156

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