GENERAL INFO

Title: 000131168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1091.53801737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8645 0.1095 -1.9120 2.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3698 -139.9979 -145.4454 -21.6180 -2.6136 -0.4327

JOB |

Energies

Energy Value Units
SCF Done: -1091.53791641 Eh
Zero-point correction 0.437710 Eh
Thermal correction to Energy 0.462133 Eh
Thermal correction to Enthalpy 0.463078 Eh
Thermal correction to Gibbs Free Energy 0.380864 Eh
Sum of electronic and zero-point Energies -1091.100207 Eh
Sum of electronic and thermal Energies -1091.075783 Eh
Sum of electronic and thermal Enthalpies -1091.074839 Eh
Sum of electronic and thermal Free Energies -1091.157052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8511 0.2067 1.9102 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0564 -140.3406 -145.5570 21.2268 -3.7051 0.1984

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