GENERAL INFO

Title: 000095147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -785.996538020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8870 1.8089 1.5384 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4884 -105.0627 -109.4396 0.9440 6.5463 2.2573

JOB |

Energies

Energy Value Units
SCF Done: -785.996541316 Eh
Zero-point correction 0.286707 Eh
Thermal correction to Energy 0.303692 Eh
Thermal correction to Enthalpy 0.304636 Eh
Thermal correction to Gibbs Free Energy 0.238372 Eh
Sum of electronic and zero-point Energies -785.709834 Eh
Sum of electronic and thermal Energies -785.692850 Eh
Sum of electronic and thermal Enthalpies -785.691905 Eh
Sum of electronic and thermal Free Energies -785.758170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7204 2.2669 -1.0499 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8141 -104.0169 -110.0664 -3.3530 6.2051 -1.3078

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