GENERAL INFO

Title: 000039417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 2
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: -865.649474227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9693 2.2821 1.1304 2.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0070 -120.9859 -123.4616 10.4918 2.9251 4.7533

JOB |

Energies

Energy Value Units
SCF Done: -865.649428498 Eh
Zero-point correction 0.365742 Eh
Thermal correction to Energy 0.385505 Eh
Thermal correction to Enthalpy 0.386449 Eh
Thermal correction to Gibbs Free Energy 0.315099 Eh
Sum of electronic and zero-point Energies -865.283686 Eh
Sum of electronic and thermal Energies -865.263923 Eh
Sum of electronic and thermal Enthalpies -865.262979 Eh
Sum of electronic and thermal Free Energies -865.334330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9483 2.3613 -0.9747 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6229 -120.3822 -124.1209 -10.5609 1.6281 -4.3401

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