GENERAL INFO

Title: 000151249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94505
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: -1188.77168025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2775 1.9834 -1.9808 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8603 -142.1072 -162.1671 0.0312 -11.5210 5.4797

JOB |

Energies

Energy Value Units
SCF Done: -1188.77136749 Eh
Zero-point correction 0.462287 Eh
Thermal correction to Energy 0.486812 Eh
Thermal correction to Enthalpy 0.487757 Eh
Thermal correction to Gibbs Free Energy 0.408033 Eh
Sum of electronic and zero-point Energies -1188.309080 Eh
Sum of electronic and thermal Energies -1188.284555 Eh
Sum of electronic and thermal Enthalpies -1188.283611 Eh
Sum of electronic and thermal Free Energies -1188.363334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0809 2.0188 -2.0612 3.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0387 -142.2278 -161.5258 -2.8425 -10.6693 4.5404

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