GENERAL INFO

Title: 000186675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112345
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: -1016.83816333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5907 1.0860 -1.6934 5.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1951 -134.0870 -130.7443 -14.7046 -10.8435 -0.8807

JOB |

Energies

Energy Value Units
SCF Done: -1016.83818353 Eh
Zero-point correction 0.377121 Eh
Thermal correction to Energy 0.400685 Eh
Thermal correction to Enthalpy 0.401629 Eh
Thermal correction to Gibbs Free Energy 0.321099 Eh
Sum of electronic and zero-point Energies -1016.461062 Eh
Sum of electronic and thermal Energies -1016.437499 Eh
Sum of electronic and thermal Enthalpies -1016.436555 Eh
Sum of electronic and thermal Free Energies -1016.517084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6526 -1.0199 -1.5600 5.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3851 -132.7226 -131.1889 -13.4635 11.7456 1.0075

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