GENERAL INFO

Title: 000054991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1148.28203072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7400 -3.7354 1.9350 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1722 -146.7091 -160.6973 17.1568 2.6992 5.9735

JOB |

Energies

Energy Value Units
SCF Done: -1148.28196107 Eh
Zero-point correction 0.409076 Eh
Thermal correction to Energy 0.431525 Eh
Thermal correction to Enthalpy 0.432469 Eh
Thermal correction to Gibbs Free Energy 0.356490 Eh
Sum of electronic and zero-point Energies -1147.872885 Eh
Sum of electronic and thermal Energies -1147.850436 Eh
Sum of electronic and thermal Enthalpies -1147.849492 Eh
Sum of electronic and thermal Free Energies -1147.925472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4943 3.3379 1.8336 4.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1990 -139.9284 -160.1299 16.8702 -1.6686 -6.8441

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