GENERAL INFO

Title: 000202818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -789.293796330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1647 -0.5317 -0.7642 0.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9313 -106.7603 -115.0575 -8.4820 -9.4469 4.7006

JOB |

Energies

Energy Value Units
SCF Done: -789.293772758 Eh
Zero-point correction 0.337222 Eh
Thermal correction to Energy 0.355864 Eh
Thermal correction to Enthalpy 0.356809 Eh
Thermal correction to Gibbs Free Energy 0.287545 Eh
Sum of electronic and zero-point Energies -788.956551 Eh
Sum of electronic and thermal Energies -788.937908 Eh
Sum of electronic and thermal Enthalpies -788.936964 Eh
Sum of electronic and thermal Free Energies -789.006228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1774 -0.8707 -0.3231 0.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2638 -104.7257 -116.7445 -12.2538 -2.8382 -2.2508

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