GENERAL INFO

Title: 000059052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -864.412481245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9161 1.5882 -1.1193 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7747 -118.9362 -115.2581 4.5447 1.0790 -0.3551

JOB |

Energies

Energy Value Units
SCF Done: -864.412453459 Eh
Zero-point correction 0.341971 Eh
Thermal correction to Energy 0.360743 Eh
Thermal correction to Enthalpy 0.361687 Eh
Thermal correction to Gibbs Free Energy 0.290999 Eh
Sum of electronic and zero-point Energies -864.070482 Eh
Sum of electronic and thermal Energies -864.051711 Eh
Sum of electronic and thermal Enthalpies -864.050767 Eh
Sum of electronic and thermal Free Energies -864.121454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8942 -1.7674 -0.8318 2.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7031 -119.3794 -115.4083 4.2690 -1.5136 1.0728

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