GENERAL INFO

Title: /Calculations 1R_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480619
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H17
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: -391.023525738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1701 -2.3037 0.1709 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7739 -46.8245 -53.5840 -7.7577 1.3583 -2.0894

JOB |

Energies

Energy Value Units
SCF Done: -391.023525738 Eh
Zero-point correction 0.245509 Eh
Thermal correction to Energy 0.256771 Eh
Thermal correction to Enthalpy 0.257715 Eh
Thermal correction to Gibbs Free Energy 0.209623 Eh
Sum of electronic and zero-point Energies -390.778017 Eh
Sum of electronic and thermal Energies -390.766755 Eh
Sum of electronic and thermal Enthalpies -390.765811 Eh
Sum of electronic and thermal Free Energies -390.813902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1701 -2.3037 0.1709 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7739 -46.8245 -53.5840 -7.7577 1.3583 -2.0894

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