GENERAL INFO

Title: /Calculations D_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480646
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: -467.421461298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -1.0708 0.4210 1.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1640 -54.3842 -58.6030 -1.5927 2.7174 -3.8679

JOB |

Energies

Energy Value Units
SCF Done: -467.421461298 Eh
Zero-point correction 0.280009 Eh
Thermal correction to Energy 0.291168 Eh
Thermal correction to Enthalpy 0.292112 Eh
Thermal correction to Gibbs Free Energy 0.244630 Eh
Sum of electronic and zero-point Energies -467.141452 Eh
Sum of electronic and thermal Energies -467.130293 Eh
Sum of electronic and thermal Enthalpies -467.129349 Eh
Sum of electronic and thermal Free Energies -467.176831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -1.0708 0.4210 1.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1640 -54.3842 -58.6030 -1.5927 2.7174 -3.8679

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