GENERAL INFO

Title: 000052510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.559080145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8643 1.5774 -0.9562 9.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2876 -108.6269 -133.6126 13.4494 4.2712 0.6903

JOB |

Energies

Energy Value Units
SCF Done: -999.559009558 Eh
Zero-point correction 0.438356 Eh
Thermal correction to Energy 0.460017 Eh
Thermal correction to Enthalpy 0.460961 Eh
Thermal correction to Gibbs Free Energy 0.387493 Eh
Sum of electronic and zero-point Energies -999.120654 Eh
Sum of electronic and thermal Energies -999.098993 Eh
Sum of electronic and thermal Enthalpies -999.098049 Eh
Sum of electronic and thermal Free Energies -999.171516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2072 -0.6355 -0.6035 8.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6999 -111.3181 -133.3992 12.0223 -5.8269 -1.3019

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