GENERAL INFO

Title: 000025793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17363
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: -351.077126784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1006 -1.6203 -0.8658 1.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5503 -55.2115 -52.1792 -5.6902 -3.3748 -0.5807

JOB |

Energies

Energy Value Units
SCF Done: -351.077127142 Eh
Zero-point correction 0.217556 Eh
Thermal correction to Energy 0.228619 Eh
Thermal correction to Enthalpy 0.229563 Eh
Thermal correction to Gibbs Free Energy 0.180839 Eh
Sum of electronic and zero-point Energies -350.859571 Eh
Sum of electronic and thermal Energies -350.848508 Eh
Sum of electronic and thermal Enthalpies -350.847564 Eh
Sum of electronic and thermal Free Energies -350.896288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 1.5742 -0.9447 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4221 -55.2216 -52.3291 -5.4776 3.6105 0.8178

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