GENERAL INFO

Title: /Calculations C_1_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480635
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: -467.391017531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7694 2.7443 -0.3963 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5925 -48.4251 -58.2267 -11.4546 3.0894 -2.9276

JOB |

Energies

Energy Value Units
SCF Done: -467.391017531 Eh
Zero-point correction 0.274917 Eh
Thermal correction to Energy 0.287355 Eh
Thermal correction to Enthalpy 0.288299 Eh
Thermal correction to Gibbs Free Energy 0.237295 Eh
Sum of electronic and zero-point Energies -467.116100 Eh
Sum of electronic and thermal Energies -467.103663 Eh
Sum of electronic and thermal Enthalpies -467.102719 Eh
Sum of electronic and thermal Free Energies -467.153722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7694 2.7443 -0.3963 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5925 -48.4251 -58.2267 -11.4546 3.0894 -2.9276

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