GENERAL INFO

Title: 000105110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86873
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: -865.645905356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 -1.4238 1.3471 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7834 -129.1459 -114.1133 -3.0243 -1.9971 8.4871

JOB |

Energies

Energy Value Units
SCF Done: -865.645869557 Eh
Zero-point correction 0.364272 Eh
Thermal correction to Energy 0.384510 Eh
Thermal correction to Enthalpy 0.385454 Eh
Thermal correction to Gibbs Free Energy 0.312928 Eh
Sum of electronic and zero-point Energies -865.281597 Eh
Sum of electronic and thermal Energies -865.261359 Eh
Sum of electronic and thermal Enthalpies -865.260415 Eh
Sum of electronic and thermal Free Energies -865.332941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2392 -1.7022 0.7498 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2054 -132.2745 -110.9136 -4.2279 -2.3650 2.2670

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