GENERAL INFO

Title: 000156318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -941.740410433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7465 3.1854 -0.1520 3.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5123 -133.8367 -132.6951 18.0230 2.1609 6.2999

JOB |

Energies

Energy Value Units
SCF Done: -941.740407359 Eh
Zero-point correction 0.372645 Eh
Thermal correction to Energy 0.394492 Eh
Thermal correction to Enthalpy 0.395436 Eh
Thermal correction to Gibbs Free Energy 0.319572 Eh
Sum of electronic and zero-point Energies -941.367763 Eh
Sum of electronic and thermal Energies -941.345916 Eh
Sum of electronic and thermal Enthalpies -941.344972 Eh
Sum of electronic and thermal Free Energies -941.420836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8049 3.0908 -0.6450 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8478 -132.1523 -134.7540 17.6989 -0.3225 6.3637

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