GENERAL INFO

Title: /Calculations 1R_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480629
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: -390.954387099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1041 -2.2107 0.1152 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2509 -46.4142 -53.0032 -7.7128 1.4207 -2.1221

JOB |

Energies

Energy Value Units
SCF Done: -390.954387099 Eh
Zero-point correction 0.247042 Eh
Thermal correction to Energy 0.258242 Eh
Thermal correction to Enthalpy 0.259187 Eh
Thermal correction to Gibbs Free Energy 0.211220 Eh
Sum of electronic and zero-point Energies -390.707345 Eh
Sum of electronic and thermal Energies -390.696145 Eh
Sum of electronic and thermal Enthalpies -390.695200 Eh
Sum of electronic and thermal Free Energies -390.743167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1041 -2.2107 0.1152 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2509 -46.4142 -53.0031 -7.7128 1.4207 -2.1221

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