GENERAL INFO

Title: 000019161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1070.99994220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4722 -0.7359 3.3755 3.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8195 -133.8385 -138.9467 1.7515 0.4032 -4.7921

JOB |

Energies

Energy Value Units
SCF Done: -1070.99994973 Eh
Zero-point correction 0.372511 Eh
Thermal correction to Energy 0.395945 Eh
Thermal correction to Enthalpy 0.396889 Eh
Thermal correction to Gibbs Free Energy 0.316463 Eh
Sum of electronic and zero-point Energies -1070.627439 Eh
Sum of electronic and thermal Energies -1070.604005 Eh
Sum of electronic and thermal Enthalpies -1070.603060 Eh
Sum of electronic and thermal Free Energies -1070.683487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3780 -0.9538 -3.3603 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4197 -133.4544 -140.0397 -1.8151 0.8567 4.1632

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