GENERAL INFO

Title: /Calculations D_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480636
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: -467.416817202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -1.1262 0.3957 1.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6020 -53.8141 -58.0976 -1.4696 2.7197 -3.7739

JOB |

Energies

Energy Value Units
SCF Done: -467.416817202 Eh
Zero-point correction 0.280473 Eh
Thermal correction to Energy 0.291612 Eh
Thermal correction to Enthalpy 0.292556 Eh
Thermal correction to Gibbs Free Energy 0.245127 Eh
Sum of electronic and zero-point Energies -467.136344 Eh
Sum of electronic and thermal Energies -467.125205 Eh
Sum of electronic and thermal Enthalpies -467.124261 Eh
Sum of electronic and thermal Free Energies -467.171690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -1.1262 0.3957 1.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6020 -53.8141 -58.0976 -1.4696 2.7197 -3.7739

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