GENERAL INFO

Title: 000046162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1188.72673946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5633 -2.0516 2.5434 3.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8654 -178.6569 -156.0213 -9.7348 24.4051 12.9435

JOB |

Energies

Energy Value Units
SCF Done: -1188.72675354 Eh
Zero-point correction 0.457689 Eh
Thermal correction to Energy 0.484318 Eh
Thermal correction to Enthalpy 0.485262 Eh
Thermal correction to Gibbs Free Energy 0.397040 Eh
Sum of electronic and zero-point Energies -1188.269065 Eh
Sum of electronic and thermal Energies -1188.242435 Eh
Sum of electronic and thermal Enthalpies -1188.241491 Eh
Sum of electronic and thermal Free Energies -1188.329713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 2.6837 1.8626 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2767 -183.1688 -152.4391 -16.6361 -21.4778 -4.6748

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