GENERAL INFO

Title: 000214857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O3
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: -1071.01104133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6287 1.3438 -0.5717 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3445 -141.4547 -145.9610 2.6070 -2.6506 -2.7590

JOB |

Energies

Energy Value Units
SCF Done: -1071.01104797 Eh
Zero-point correction 0.371430 Eh
Thermal correction to Energy 0.395269 Eh
Thermal correction to Enthalpy 0.396213 Eh
Thermal correction to Gibbs Free Energy 0.315247 Eh
Sum of electronic and zero-point Energies -1070.639618 Eh
Sum of electronic and thermal Energies -1070.615779 Eh
Sum of electronic and thermal Enthalpies -1070.614835 Eh
Sum of electronic and thermal Free Energies -1070.695801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5877 1.3252 -0.6521 1.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0364 -141.9734 -145.7387 2.3692 -2.7153 -2.8569

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