GENERAL INFO

Title: 000203365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120810
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: -1016.88664372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2291 0.0000 -1.8172 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4846 -132.6147 -147.5949 9.8096 -8.6254 0.8113

JOB |

Energies

Energy Value Units
SCF Done: -1016.88661246 Eh
Zero-point correction 0.377853 Eh
Thermal correction to Energy 0.400257 Eh
Thermal correction to Enthalpy 0.401201 Eh
Thermal correction to Gibbs Free Energy 0.323686 Eh
Sum of electronic and zero-point Energies -1016.508759 Eh
Sum of electronic and thermal Energies -1016.486355 Eh
Sum of electronic and thermal Enthalpies -1016.485411 Eh
Sum of electronic and thermal Free Energies -1016.562927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1129 1.6736 -0.8797 2.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2423 -144.1145 -135.3198 14.8576 1.1430 4.6624

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