GENERAL INFO

Title: 000182929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 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: -982.201502790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 -0.4449 1.0849 1.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7194 -132.5400 -138.7810 -6.5576 -1.2705 -1.3795

JOB |

Energies

Energy Value Units
SCF Done: -982.201476766 Eh
Zero-point correction 0.423802 Eh
Thermal correction to Energy 0.448054 Eh
Thermal correction to Enthalpy 0.448998 Eh
Thermal correction to Gibbs Free Energy 0.364340 Eh
Sum of electronic and zero-point Energies -981.777674 Eh
Sum of electronic and thermal Energies -981.753423 Eh
Sum of electronic and thermal Enthalpies -981.752479 Eh
Sum of electronic and thermal Free Energies -981.837137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2905 -0.1633 -1.1407 1.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3139 -133.5530 -137.7392 6.4027 0.6593 2.9690

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