GENERAL INFO

Title: 000055423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 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: -1244.01025234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 -0.5110 0.0019 1.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1741 -160.4171 -174.3779 48.0437 5.6049 -0.2970

JOB |

Energies

Energy Value Units
SCF Done: -1244.01026001 Eh
Zero-point correction 0.474974 Eh
Thermal correction to Energy 0.502855 Eh
Thermal correction to Enthalpy 0.503799 Eh
Thermal correction to Gibbs Free Energy 0.411666 Eh
Sum of electronic and zero-point Energies -1243.535286 Eh
Sum of electronic and thermal Energies -1243.507405 Eh
Sum of electronic and thermal Enthalpies -1243.506461 Eh
Sum of electronic and thermal Free Energies -1243.598594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0359 0.5100 -0.0342 1.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0522 -160.4755 -174.3876 -48.2684 -3.1807 -1.3767

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