GENERAL INFO

Title: 000145063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.38660255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5254 4.9218 4.4121 7.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6419 -141.0226 -148.6231 -0.6407 -12.8109 -2.7773

JOB |

Energies

Energy Value Units
SCF Done: -1000.38649079 Eh
Zero-point correction 0.442325 Eh
Thermal correction to Energy 0.467335 Eh
Thermal correction to Enthalpy 0.468279 Eh
Thermal correction to Gibbs Free Energy 0.381411 Eh
Sum of electronic and zero-point Energies -999.944165 Eh
Sum of electronic and thermal Energies -999.919156 Eh
Sum of electronic and thermal Enthalpies -999.918212 Eh
Sum of electronic and thermal Free Energies -1000.005079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5771 -4.6996 3.8970 7.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4164 -141.3647 -148.2033 3.0879 12.6960 1.2483

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