GENERAL INFO

Title: 000143444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.201414515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 0.6480 -2.3194 2.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3307 -53.7421 -59.0701 -0.8446 -3.9361 -0.9136

JOB |

Energies

Energy Value Units
SCF Done: -426.201421747 Eh
Zero-point correction 0.220208 Eh
Thermal correction to Energy 0.232584 Eh
Thermal correction to Enthalpy 0.233528 Eh
Thermal correction to Gibbs Free Energy 0.181385 Eh
Sum of electronic and zero-point Energies -425.981214 Eh
Sum of electronic and thermal Energies -425.968838 Eh
Sum of electronic and thermal Enthalpies -425.967894 Eh
Sum of electronic and thermal Free Energies -426.020036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3790 -0.8396 2.2431 2.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2127 -53.6353 -59.3273 0.3640 3.9966 -0.0892

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