GENERAL INFO

Title: 000140738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72461
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: -349.891805102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6245 0.0587 -2.7602 3.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9646 -49.6302 -54.1169 0.0174 -4.7771 0.8485

JOB |

Energies

Energy Value Units
SCF Done: -349.891810027 Eh
Zero-point correction 0.193330 Eh
Thermal correction to Energy 0.203116 Eh
Thermal correction to Enthalpy 0.204061 Eh
Thermal correction to Gibbs Free Energy 0.159486 Eh
Sum of electronic and zero-point Energies -349.698480 Eh
Sum of electronic and thermal Energies -349.688694 Eh
Sum of electronic and thermal Enthalpies -349.687749 Eh
Sum of electronic and thermal Free Energies -349.732324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 -0.1223 -2.8812 3.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3208 -49.5096 -55.1424 -0.3281 -4.7390 0.5756

Report data Creative Commons License
This HTML file Creative Commons License