GENERAL INFO

Title: 000061746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 2
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: -865.684801968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -0.0306 -0.2834 0.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7943 -116.4066 -122.2182 -1.3825 -1.7370 -0.0888

JOB |

Energies

Energy Value Units
SCF Done: -865.684798594 Eh
Zero-point correction 0.363556 Eh
Thermal correction to Energy 0.383591 Eh
Thermal correction to Enthalpy 0.384535 Eh
Thermal correction to Gibbs Free Energy 0.315100 Eh
Sum of electronic and zero-point Energies -865.321242 Eh
Sum of electronic and thermal Energies -865.301207 Eh
Sum of electronic and thermal Enthalpies -865.300263 Eh
Sum of electronic and thermal Free Energies -865.369699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1296 -0.0338 -0.2841 0.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8207 -116.3299 -122.2373 -1.8461 -1.4144 -0.2221

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