GENERAL INFO

Title: 000140156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.858204645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6043 1.3040 0.7413 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9411 -50.8268 -51.3256 -0.1312 0.7751 1.5941

JOB |

Energies

Energy Value Units
SCF Done: -349.858187968 Eh
Zero-point correction 0.193190 Eh
Thermal correction to Energy 0.204149 Eh
Thermal correction to Enthalpy 0.205093 Eh
Thermal correction to Gibbs Free Energy 0.154409 Eh
Sum of electronic and zero-point Energies -349.664998 Eh
Sum of electronic and thermal Energies -349.654039 Eh
Sum of electronic and thermal Enthalpies -349.653095 Eh
Sum of electronic and thermal Free Energies -349.703779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6089 -1.2480 0.8290 1.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0121 -51.0503 -51.1837 -0.1292 -0.8619 -1.5433

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