GENERAL INFO

Title: 000081048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50263
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: -425.008959002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0971 0.4773 0.0428 0.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7182 -54.1294 -59.3943 -0.8723 3.4864 -0.0981

JOB |

Energies

Energy Value Units
SCF Done: -425.008879347 Eh
Zero-point correction 0.203563 Eh
Thermal correction to Energy 0.212588 Eh
Thermal correction to Enthalpy 0.213532 Eh
Thermal correction to Gibbs Free Energy 0.170062 Eh
Sum of electronic and zero-point Energies -424.805316 Eh
Sum of electronic and thermal Energies -424.796292 Eh
Sum of electronic and thermal Enthalpies -424.795348 Eh
Sum of electronic and thermal Free Energies -424.838818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1479 0.4640 0.0403 0.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8302 -53.9151 -59.4936 -1.1110 3.3470 -0.4516

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