GENERAL INFO

Title: 000087605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55771
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: -351.076764950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1337 0.3126 -1.6667 1.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8378 -53.0461 -51.6156 -0.8066 4.5680 -1.2777

JOB |

Energies

Energy Value Units
SCF Done: -351.076783087 Eh
Zero-point correction 0.217175 Eh
Thermal correction to Energy 0.228050 Eh
Thermal correction to Enthalpy 0.228994 Eh
Thermal correction to Gibbs Free Energy 0.182049 Eh
Sum of electronic and zero-point Energies -350.859608 Eh
Sum of electronic and thermal Energies -350.848733 Eh
Sum of electronic and thermal Enthalpies -350.847789 Eh
Sum of electronic and thermal Free Energies -350.894734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 -0.2418 -1.6771 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7454 -53.1541 -51.6039 -0.6016 -4.5991 1.1881

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