GENERAL INFO

Title: 000110789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -351.083273399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4013 -1.1829 -0.8162 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8552 -54.0832 -52.2956 -0.3412 2.4140 -1.1344

JOB |

Energies

Energy Value Units
SCF Done: -351.083229348 Eh
Zero-point correction 0.215866 Eh
Thermal correction to Energy 0.226812 Eh
Thermal correction to Enthalpy 0.227756 Eh
Thermal correction to Gibbs Free Energy 0.180413 Eh
Sum of electronic and zero-point Energies -350.867363 Eh
Sum of electronic and thermal Energies -350.856417 Eh
Sum of electronic and thermal Enthalpies -350.855473 Eh
Sum of electronic and thermal Free Energies -350.902816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4933 -0.9589 0.9386 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7218 -53.4765 -53.0840 1.0460 1.8922 1.3914

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