GENERAL INFO

Title: 000093777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64907
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: -424.979430479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8303 1.2217 -1.2138 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4312 -53.0753 -55.4800 -1.3783 1.1370 -0.6600

JOB |

Energies

Energy Value Units
SCF Done: -424.979429414 Eh
Zero-point correction 0.196930 Eh
Thermal correction to Energy 0.208939 Eh
Thermal correction to Enthalpy 0.209884 Eh
Thermal correction to Gibbs Free Energy 0.158326 Eh
Sum of electronic and zero-point Energies -424.782499 Eh
Sum of electronic and thermal Energies -424.770490 Eh
Sum of electronic and thermal Enthalpies -424.769546 Eh
Sum of electronic and thermal Free Energies -424.821103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9176 -1.1082 1.1880 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3312 -53.2701 -55.4543 0.9959 -1.1542 -0.5375

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