GENERAL INFO

Title: 000100342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -897.506036921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1787 8.5877 -1.1678 8.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8844 -134.3437 -120.9561 -11.1665 0.2050 3.6512

JOB |

Energies

Energy Value Units
SCF Done: -897.506055065 Eh
Zero-point correction 0.325641 Eh
Thermal correction to Energy 0.344631 Eh
Thermal correction to Enthalpy 0.345575 Eh
Thermal correction to Gibbs Free Energy 0.278688 Eh
Sum of electronic and zero-point Energies -897.180414 Eh
Sum of electronic and thermal Energies -897.161424 Eh
Sum of electronic and thermal Enthalpies -897.160480 Eh
Sum of electronic and thermal Free Energies -897.227368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8428 -8.3864 -1.2014 8.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8604 -136.9501 -120.9780 -7.9737 0.1560 -3.7694

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