GENERAL INFO

Title: /Calculations A_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480621
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: -467.469035648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7530 -1.9365 4.2153 6.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3052 -57.8139 -51.8342 -6.9802 9.2068 -0.7115

JOB |

Energies

Energy Value Units
SCF Done: -467.469035648 Eh
Zero-point correction 0.274926 Eh
Thermal correction to Energy 0.287969 Eh
Thermal correction to Enthalpy 0.288913 Eh
Thermal correction to Gibbs Free Energy 0.236637 Eh
Sum of electronic and zero-point Energies -467.194109 Eh
Sum of electronic and thermal Energies -467.181067 Eh
Sum of electronic and thermal Enthalpies -467.180123 Eh
Sum of electronic and thermal Free Energies -467.232399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7530 -1.9365 4.2153 6.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3052 -57.8139 -51.8342 -6.9802 9.2068 -0.7115

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