GENERAL INFO

Title: 000104592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 O 2
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: -1076.69822687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2348 2.6962 -0.8396 5.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1097 -139.8292 -157.2352 -7.1016 -4.1411 7.2242

JOB |

Energies

Energy Value Units
SCF Done: -1076.69824331 Eh
Zero-point correction 0.470111 Eh
Thermal correction to Energy 0.494774 Eh
Thermal correction to Enthalpy 0.495718 Eh
Thermal correction to Gibbs Free Energy 0.416201 Eh
Sum of electronic and zero-point Energies -1076.228132 Eh
Sum of electronic and thermal Energies -1076.203470 Eh
Sum of electronic and thermal Enthalpies -1076.202526 Eh
Sum of electronic and thermal Free Energies -1076.282042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2053 -2.8229 -0.5082 5.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5896 -142.2928 -154.7896 -6.0544 5.0309 -9.4317

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