GENERAL INFO

Title: 000058820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1095.33296899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0083 -3.0929 -3.3239 4.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1432 -139.4752 -147.9560 4.1720 1.9877 -1.1464

JOB |

Energies

Energy Value Units
SCF Done: -1095.33280575 Eh
Zero-point correction 0.434698 Eh
Thermal correction to Energy 0.459871 Eh
Thermal correction to Enthalpy 0.460816 Eh
Thermal correction to Gibbs Free Energy 0.375076 Eh
Sum of electronic and zero-point Energies -1094.898108 Eh
Sum of electronic and thermal Energies -1094.872934 Eh
Sum of electronic and thermal Enthalpies -1094.871990 Eh
Sum of electronic and thermal Free Energies -1094.957730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -3.1599 -3.3666 4.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8586 -141.4189 -148.1096 5.0485 1.8416 -1.7903

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