GENERAL INFO

Title: 000290652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.110582220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6061 -1.1775 -1.8279 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4865 -117.8315 -105.4023 -1.6085 1.4523 -5.0813

JOB |

Energies

Energy Value Units
SCF Done: -788.110555794 Eh
Zero-point correction 0.319112 Eh
Thermal correction to Energy 0.334570 Eh
Thermal correction to Enthalpy 0.335514 Eh
Thermal correction to Gibbs Free Energy 0.275800 Eh
Sum of electronic and zero-point Energies -787.791443 Eh
Sum of electronic and thermal Energies -787.775986 Eh
Sum of electronic and thermal Enthalpies -787.775042 Eh
Sum of electronic and thermal Free Energies -787.834755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6113 -1.2708 -1.7567 3.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1872 -118.2549 -104.9999 -1.3890 1.5251 -4.3106

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