GENERAL INFO

Title: 000041632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27280
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: -863.292857200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1511 -4.9253 0.5492 4.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8487 -113.1510 -118.9779 1.0468 3.8264 -3.4708

JOB |

Energies

Energy Value Units
SCF Done: -863.292885842 Eh
Zero-point correction 0.318436 Eh
Thermal correction to Energy 0.337780 Eh
Thermal correction to Enthalpy 0.338724 Eh
Thermal correction to Gibbs Free Energy 0.269594 Eh
Sum of electronic and zero-point Energies -862.974450 Eh
Sum of electronic and thermal Energies -862.955106 Eh
Sum of electronic and thermal Enthalpies -862.954162 Eh
Sum of electronic and thermal Free Energies -863.023292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3107 -4.8371 1.0429 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6280 -112.0690 -121.2326 -0.8088 3.7496 1.9190

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