GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C5H10O
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -271.182181042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1553 -0.5637 1.1591 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4431 -36.4055 -39.1193 -3.0477 -0.8652 0.3299

JOB |

Energies

Energy Value Units
SCF Done: -271.182181042 Eh
Zero-point correction 0.141442 Eh
Thermal correction to Energy 0.150607 Eh
Thermal correction to Enthalpy 0.151662 Eh
Thermal correction to Gibbs Free Energy 0.105507 Eh
Sum of electronic and zero-point Energies -271.040739 Eh
Sum of electronic and thermal Energies -271.031574 Eh
Sum of electronic and thermal Enthalpies -271.030519 Eh
Sum of electronic and thermal Free Energies -271.076674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1553 -0.5637 1.1591 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4431 -36.4055 -39.1193 -3.0477 -0.8652 0.3299

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