GENERAL INFO

Title: 000141250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.024326391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9930 0.3735 -1.5149 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3694 -59.2818 -55.5746 0.9389 2.2081 -0.0643

JOB |

Energies

Energy Value Units
SCF Done: -425.024323882 Eh
Zero-point correction 0.201762 Eh
Thermal correction to Energy 0.211606 Eh
Thermal correction to Enthalpy 0.212551 Eh
Thermal correction to Gibbs Free Energy 0.167156 Eh
Sum of electronic and zero-point Energies -424.822562 Eh
Sum of electronic and thermal Energies -424.812717 Eh
Sum of electronic and thermal Enthalpies -424.811773 Eh
Sum of electronic and thermal Free Energies -424.857168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9832 0.3609 1.5308 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4001 -59.2605 -55.6170 -1.0282 2.2137 0.0395

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