GENERAL INFO

Title: 000044183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.81667791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0693 1.6749 2.4817 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1320 -123.8241 -136.6775 2.3397 8.5089 1.8386

JOB |

Energies

Energy Value Units
SCF Done: -1016.81668840 Eh
Zero-point correction 0.375529 Eh
Thermal correction to Energy 0.399209 Eh
Thermal correction to Enthalpy 0.400153 Eh
Thermal correction to Gibbs Free Energy 0.317943 Eh
Sum of electronic and zero-point Energies -1016.441160 Eh
Sum of electronic and thermal Energies -1016.417480 Eh
Sum of electronic and thermal Enthalpies -1016.416535 Eh
Sum of electronic and thermal Free Energies -1016.498745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2169 -1.7527 -2.2282 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8643 -123.5918 -136.0064 -3.0255 -8.9471 1.3231

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