GENERAL INFO

Title: 000102636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -844.609093597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 -0.0247 2.7344 3.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5270 -119.1904 -116.9340 -3.6843 -5.6926 -5.4986

JOB |

Energies

Energy Value Units
SCF Done: -844.609005774 Eh
Zero-point correction 0.353876 Eh
Thermal correction to Energy 0.372707 Eh
Thermal correction to Enthalpy 0.373651 Eh
Thermal correction to Gibbs Free Energy 0.307602 Eh
Sum of electronic and zero-point Energies -844.255130 Eh
Sum of electronic and thermal Energies -844.236299 Eh
Sum of electronic and thermal Enthalpies -844.235355 Eh
Sum of electronic and thermal Free Energies -844.301403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0593 -0.7206 2.7816 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8308 -121.9385 -115.0913 -3.9562 3.7349 4.6904

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