GENERAL INFO

Title: 000288869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.249300678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2662 -1.2078 -1.8622 2.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7229 -111.0661 -107.1722 1.1790 -0.4654 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -751.249360775 Eh
Zero-point correction 0.332889 Eh
Thermal correction to Energy 0.350267 Eh
Thermal correction to Enthalpy 0.351211 Eh
Thermal correction to Gibbs Free Energy 0.286815 Eh
Sum of electronic and zero-point Energies -750.916472 Eh
Sum of electronic and thermal Energies -750.899094 Eh
Sum of electronic and thermal Enthalpies -750.898150 Eh
Sum of electronic and thermal Free Energies -750.962546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 2.0822 0.7137 2.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6143 -109.6684 -108.5074 0.3058 0.8698 1.7598

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