GENERAL INFO

Title: /Calculations C_1_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480645
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: -467.398255519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7298 2.9052 -0.5476 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9434 -49.0347 -59.0167 -11.7669 3.2180 -2.7715

JOB |

Energies

Energy Value Units
SCF Done: -467.398255519 Eh
Zero-point correction 0.274374 Eh
Thermal correction to Energy 0.286866 Eh
Thermal correction to Enthalpy 0.287810 Eh
Thermal correction to Gibbs Free Energy 0.236266 Eh
Sum of electronic and zero-point Energies -467.123882 Eh
Sum of electronic and thermal Energies -467.111390 Eh
Sum of electronic and thermal Enthalpies -467.110446 Eh
Sum of electronic and thermal Free Energies -467.161989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7298 2.9052 -0.5476 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9433 -49.0347 -59.0167 -11.7669 3.2180 -2.7715

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