GENERAL INFO

Title: /Calculations B_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480622
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -467.486082071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 -1.5519 2.0382 2.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1875 -55.1205 -56.4904 -5.9401 0.0857 -2.7543

JOB |

Energies

Energy Value Units
SCF Done: -467.486082071 Eh
Zero-point correction 0.275342 Eh
Thermal correction to Energy 0.287340 Eh
Thermal correction to Enthalpy 0.288284 Eh
Thermal correction to Gibbs Free Energy 0.239167 Eh
Sum of electronic and zero-point Energies -467.210740 Eh
Sum of electronic and thermal Energies -467.198742 Eh
Sum of electronic and thermal Enthalpies -467.197798 Eh
Sum of electronic and thermal Free Energies -467.246915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 -1.5519 2.0382 2.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1875 -55.1205 -56.4904 -5.9401 0.0857 -2.7543

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