GENERAL INFO

Title: 000079069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51673
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: -351.081548428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6515 1.1143 1.2397 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8815 -53.6120 -53.6486 0.8381 2.9243 -0.9046

JOB |

Energies

Energy Value Units
SCF Done: -351.081516492 Eh
Zero-point correction 0.217496 Eh
Thermal correction to Energy 0.228286 Eh
Thermal correction to Enthalpy 0.229230 Eh
Thermal correction to Gibbs Free Energy 0.182004 Eh
Sum of electronic and zero-point Energies -350.864020 Eh
Sum of electronic and thermal Energies -350.853231 Eh
Sum of electronic and thermal Enthalpies -350.852286 Eh
Sum of electronic and thermal Free Energies -350.899512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7076 -1.0722 1.2463 1.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8340 -53.6796 -53.6715 0.5081 -2.8908 1.0874

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