GENERAL INFO

Title: 000092698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59810
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: -1001.58829530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5282 -0.5022 0.0515 3.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5518 -146.0943 -151.8322 8.1812 0.4360 0.1937

JOB |

Energies

Energy Value Units
SCF Done: -1001.58830603 Eh
Zero-point correction 0.464911 Eh
Thermal correction to Energy 0.490570 Eh
Thermal correction to Enthalpy 0.491514 Eh
Thermal correction to Gibbs Free Energy 0.402622 Eh
Sum of electronic and zero-point Energies -1001.123395 Eh
Sum of electronic and thermal Energies -1001.097736 Eh
Sum of electronic and thermal Enthalpies -1001.096792 Eh
Sum of electronic and thermal Free Energies -1001.185684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5199 -0.5564 0.0632 3.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8987 -146.2948 -151.8257 7.7925 0.5888 0.2378

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