GENERAL INFO

Title: 000060094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1094.15713293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2981 -0.3968 3.7052 4.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0017 -140.0368 -145.8097 1.3432 0.3844 1.3679

JOB |

Energies

Energy Value Units
SCF Done: -1094.15712863 Eh
Zero-point correction 0.409640 Eh
Thermal correction to Energy 0.434998 Eh
Thermal correction to Enthalpy 0.435942 Eh
Thermal correction to Gibbs Free Energy 0.350919 Eh
Sum of electronic and zero-point Energies -1093.747488 Eh
Sum of electronic and thermal Energies -1093.722131 Eh
Sum of electronic and thermal Enthalpies -1093.721186 Eh
Sum of electronic and thermal Free Energies -1093.806210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8591 -0.4459 -3.9391 4.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3210 -142.0329 -145.4625 0.2219 -0.8570 1.2038

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