GENERAL INFO

Title: 000185178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1075.90302514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7888 5.0741 -0.1494 9.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7856 -118.1900 -130.4220 -2.6658 -5.1664 1.0170

JOB |

Energies

Energy Value Units
SCF Done: -1075.90295897 Eh
Zero-point correction 0.463681 Eh
Thermal correction to Energy 0.487879 Eh
Thermal correction to Enthalpy 0.488823 Eh
Thermal correction to Gibbs Free Energy 0.410590 Eh
Sum of electronic and zero-point Energies -1075.439278 Eh
Sum of electronic and thermal Energies -1075.415080 Eh
Sum of electronic and thermal Enthalpies -1075.414136 Eh
Sum of electronic and thermal Free Energies -1075.492369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3866 -4.9081 0.3555 8.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8354 -118.3366 -130.8223 3.8047 3.5543 -0.2868

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