GENERAL INFO

Title: 000008051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5602
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: -349.893370905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4257 2.9909 0.3376 3.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2572 -54.7784 -49.5928 -8.0609 -1.0346 -0.5156

JOB |

Energies

Energy Value Units
SCF Done: -349.893344083 Eh
Zero-point correction 0.193662 Eh
Thermal correction to Energy 0.204550 Eh
Thermal correction to Enthalpy 0.205494 Eh
Thermal correction to Gibbs Free Energy 0.155385 Eh
Sum of electronic and zero-point Energies -349.699682 Eh
Sum of electronic and thermal Energies -349.688795 Eh
Sum of electronic and thermal Enthalpies -349.687850 Eh
Sum of electronic and thermal Free Energies -349.737959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4043 -3.0089 0.1540 3.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2008 -55.0866 -49.5335 -8.3014 0.5351 0.0723

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