GENERAL INFO

Title: 000145541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1109.03107963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7639 -0.0440 4.5638 5.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4686 -149.4752 -147.0063 0.8451 -3.2841 -0.8195

JOB |

Energies

Energy Value Units
SCF Done: -1109.03102409 Eh
Zero-point correction 0.374521 Eh
Thermal correction to Energy 0.399839 Eh
Thermal correction to Enthalpy 0.400783 Eh
Thermal correction to Gibbs Free Energy 0.313672 Eh
Sum of electronic and zero-point Energies -1108.656503 Eh
Sum of electronic and thermal Energies -1108.631185 Eh
Sum of electronic and thermal Enthalpies -1108.630241 Eh
Sum of electronic and thermal Free Energies -1108.717352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8751 -4.4948 -0.0008 5.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4304 -146.3126 -149.5288 -3.6269 0.7848 0.2366

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