GENERAL INFO

Title: 000202826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 1
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: -1021.21367255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9971 0.3832 0.4301 1.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1104 -144.3549 -146.9693 -0.5554 11.2588 2.6878

JOB |

Energies

Energy Value Units
SCF Done: -1021.21356744 Eh
Zero-point correction 0.444120 Eh
Thermal correction to Energy 0.464838 Eh
Thermal correction to Enthalpy 0.465782 Eh
Thermal correction to Gibbs Free Energy 0.393229 Eh
Sum of electronic and zero-point Energies -1020.769448 Eh
Sum of electronic and thermal Energies -1020.748730 Eh
Sum of electronic and thermal Enthalpies -1020.747786 Eh
Sum of electronic and thermal Free Energies -1020.820339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0011 0.4343 0.3661 1.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9952 -143.7757 -147.1913 0.8088 11.5570 2.2657

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