GENERAL INFO

Title: 000092510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 1
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: -752.448564175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2730 1.8078 -0.7018 1.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8948 -105.1138 -109.8358 5.5664 -0.7487 -1.8090

JOB |

Energies

Energy Value Units
SCF Done: -752.448517817 Eh
Zero-point correction 0.355666 Eh
Thermal correction to Energy 0.372812 Eh
Thermal correction to Enthalpy 0.373757 Eh
Thermal correction to Gibbs Free Energy 0.313049 Eh
Sum of electronic and zero-point Energies -752.092852 Eh
Sum of electronic and thermal Energies -752.075705 Eh
Sum of electronic and thermal Enthalpies -752.074761 Eh
Sum of electronic and thermal Free Energies -752.135469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 -1.7946 -0.7578 1.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2685 -104.7426 -109.6915 5.6706 0.9798 2.0897

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