GENERAL INFO

Title: 000158624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96979
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: -1076.76506938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2952 2.1038 3.7594 4.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8063 -143.2463 -153.3758 8.9138 11.2200 -0.6942

JOB |

Energies

Energy Value Units
SCF Done: -1076.76491933 Eh
Zero-point correction 0.470433 Eh
Thermal correction to Energy 0.495447 Eh
Thermal correction to Enthalpy 0.496391 Eh
Thermal correction to Gibbs Free Energy 0.411070 Eh
Sum of electronic and zero-point Energies -1076.294487 Eh
Sum of electronic and thermal Energies -1076.269472 Eh
Sum of electronic and thermal Enthalpies -1076.268528 Eh
Sum of electronic and thermal Free Energies -1076.353849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5987 2.2590 -3.4600 4.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0115 -144.5352 -154.8994 -9.5136 9.5324 2.7689

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