GENERAL INFO

Title: /Calculations 1R_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480638
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: -390.957768332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 -2.2729 0.1677 3.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8194 -46.8787 -53.6099 -7.7483 1.3902 -2.0932

JOB |

Energies

Energy Value Units
SCF Done: -390.957768332 Eh
Zero-point correction 0.246575 Eh
Thermal correction to Energy 0.257833 Eh
Thermal correction to Enthalpy 0.258778 Eh
Thermal correction to Gibbs Free Energy 0.210654 Eh
Sum of electronic and zero-point Energies -390.711194 Eh
Sum of electronic and thermal Energies -390.699935 Eh
Sum of electronic and thermal Enthalpies -390.698991 Eh
Sum of electronic and thermal Free Energies -390.747114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 -2.2729 0.1677 3.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8194 -46.8787 -53.6099 -7.7483 1.3902 -2.0932

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