GENERAL INFO

Title: 000057447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36011
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: -1071.00529346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8555 -4.7867 -5.6935 7.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3845 -133.8946 -140.5320 -9.4792 0.6665 -1.2194

JOB |

Energies

Energy Value Units
SCF Done: -1071.00526704 Eh
Zero-point correction 0.372088 Eh
Thermal correction to Energy 0.396090 Eh
Thermal correction to Enthalpy 0.397035 Eh
Thermal correction to Gibbs Free Energy 0.315784 Eh
Sum of electronic and zero-point Energies -1070.633179 Eh
Sum of electronic and thermal Energies -1070.609177 Eh
Sum of electronic and thermal Enthalpies -1070.608233 Eh
Sum of electronic and thermal Free Energies -1070.689484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7381 4.8511 5.6554 7.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4864 -133.3018 -139.4523 10.5072 -1.2668 -1.3552

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