GENERAL INFO

Title: /Calculations B_1_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480649
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: -467.487029966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 -2.9694 0.5876 3.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7794 -49.0492 -61.4081 -4.1718 0.8508 -1.6407

JOB |

Energies

Energy Value Units
SCF Done: -467.487029966 Eh
Zero-point correction 0.275396 Eh
Thermal correction to Energy 0.287328 Eh
Thermal correction to Enthalpy 0.288272 Eh
Thermal correction to Gibbs Free Energy 0.239298 Eh
Sum of electronic and zero-point Energies -467.211634 Eh
Sum of electronic and thermal Energies -467.199702 Eh
Sum of electronic and thermal Enthalpies -467.198758 Eh
Sum of electronic and thermal Free Energies -467.247732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 -2.9694 0.5876 3.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7794 -49.0492 -61.4081 -4.1718 0.8508 -1.6407

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