GENERAL INFO

Title: 000053362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 1
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: -1039.59972184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2253 0.6651 -0.5119 1.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0411 -141.2285 -145.3529 0.5755 2.7470 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -1039.59966603 Eh
Zero-point correction 0.473224 Eh
Thermal correction to Energy 0.496596 Eh
Thermal correction to Enthalpy 0.497541 Eh
Thermal correction to Gibbs Free Energy 0.417072 Eh
Sum of electronic and zero-point Energies -1039.126442 Eh
Sum of electronic and thermal Energies -1039.103070 Eh
Sum of electronic and thermal Enthalpies -1039.102125 Eh
Sum of electronic and thermal Free Energies -1039.182594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2399 0.6230 -0.5280 1.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3954 -141.1879 -145.4724 0.8337 2.8326 -0.2129

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