GENERAL INFO

Title: 000102692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81854
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: -351.077623673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5738 0.7984 1.1178 1.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7759 -51.5743 -52.3910 0.7404 -1.1066 -0.0612

JOB |

Energies

Energy Value Units
SCF Done: -351.077625801 Eh
Zero-point correction 0.216774 Eh
Thermal correction to Energy 0.227958 Eh
Thermal correction to Enthalpy 0.228902 Eh
Thermal correction to Gibbs Free Energy 0.179369 Eh
Sum of electronic and zero-point Energies -350.860852 Eh
Sum of electronic and thermal Energies -350.849668 Eh
Sum of electronic and thermal Enthalpies -350.848723 Eh
Sum of electronic and thermal Free Energies -350.898256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 0.7956 1.1219 1.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7894 -51.6189 -52.3421 0.7657 -1.0893 -0.0564

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