GENERAL INFO

Title: 000097409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 2
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: -1073.17258521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2901 -0.9171 -1.8593 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5591 -129.9547 -147.5289 6.8479 5.3440 -6.8865

JOB |

Energies

Energy Value Units
SCF Done: -1073.17258749 Eh
Zero-point correction 0.408071 Eh
Thermal correction to Energy 0.429461 Eh
Thermal correction to Enthalpy 0.430406 Eh
Thermal correction to Gibbs Free Energy 0.357705 Eh
Sum of electronic and zero-point Energies -1072.764516 Eh
Sum of electronic and thermal Energies -1072.743126 Eh
Sum of electronic and thermal Enthalpies -1072.742182 Eh
Sum of electronic and thermal Free Energies -1072.814882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 -0.8428 -1.9095 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1744 -129.1340 -148.2910 5.9674 5.3717 -5.9136

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