GENERAL INFO

Title: 000043858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29081
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: -351.080006709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7958 -0.4840 1.0452 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1063 -52.6727 -48.8461 -0.5420 4.3184 -0.5944

JOB |

Energies

Energy Value Units
SCF Done: -351.080007616 Eh
Zero-point correction 0.217437 Eh
Thermal correction to Energy 0.228474 Eh
Thermal correction to Enthalpy 0.229419 Eh
Thermal correction to Gibbs Free Energy 0.180658 Eh
Sum of electronic and zero-point Energies -350.862571 Eh
Sum of electronic and thermal Energies -350.851533 Eh
Sum of electronic and thermal Enthalpies -350.850589 Eh
Sum of electronic and thermal Free Energies -350.899350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7887 -0.4987 -1.0505 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0972 -52.6504 -48.9353 0.5998 4.4367 0.6272

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