GENERAL INFO

Title: 000021914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1001.58937685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1964 1.3945 -0.8844 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9654 -138.9148 -146.9558 17.0573 9.9650 -1.6717

JOB |

Energies

Energy Value Units
SCF Done: -1001.58936314 Eh
Zero-point correction 0.470268 Eh
Thermal correction to Energy 0.492210 Eh
Thermal correction to Enthalpy 0.493155 Eh
Thermal correction to Gibbs Free Energy 0.421975 Eh
Sum of electronic and zero-point Energies -1001.119095 Eh
Sum of electronic and thermal Energies -1001.097153 Eh
Sum of electronic and thermal Enthalpies -1001.096208 Eh
Sum of electronic and thermal Free Energies -1001.167388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1981 1.4449 -0.7912 3.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4147 -139.0437 -147.3275 17.0665 10.6312 -1.8229

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