GENERAL INFO

Title: 000175657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -843.415417947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3419 -0.1334 0.3817 2.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4258 -115.0254 -115.4374 -4.5310 0.8713 2.0693

JOB |

Energies

Energy Value Units
SCF Done: -843.415425460 Eh
Zero-point correction 0.338465 Eh
Thermal correction to Energy 0.353972 Eh
Thermal correction to Enthalpy 0.354916 Eh
Thermal correction to Gibbs Free Energy 0.297138 Eh
Sum of electronic and zero-point Energies -843.076960 Eh
Sum of electronic and thermal Energies -843.061454 Eh
Sum of electronic and thermal Enthalpies -843.060509 Eh
Sum of electronic and thermal Free Energies -843.118288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3471 -0.0367 -0.3739 2.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2614 -114.6079 -115.4987 4.2144 1.0268 -1.9883

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