GENERAL INFO

Title: 000122568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.243474263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2677 -0.8282 -1.2283 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1527 -116.1005 -114.6757 16.8191 6.3349 1.2396

JOB |

Energies

Energy Value Units
SCF Done: -863.243462972 Eh
Zero-point correction 0.316792 Eh
Thermal correction to Energy 0.335707 Eh
Thermal correction to Enthalpy 0.336651 Eh
Thermal correction to Gibbs Free Energy 0.267065 Eh
Sum of electronic and zero-point Energies -862.926671 Eh
Sum of electronic and thermal Energies -862.907756 Eh
Sum of electronic and thermal Enthalpies -862.906812 Eh
Sum of electronic and thermal Free Energies -862.976398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2257 0.0673 1.5701 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2609 -117.0513 -114.4809 -10.5122 -14.1167 -0.5710

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