GENERAL INFO

Title: 000058006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1016.82054272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5529 14.8408 -2.1299 15.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4151 -98.5593 -122.4433 13.6773 1.6658 6.3152

JOB |

Energies

Energy Value Units
SCF Done: -1016.82049583 Eh
Zero-point correction 0.446201 Eh
Thermal correction to Energy 0.469949 Eh
Thermal correction to Enthalpy 0.470894 Eh
Thermal correction to Gibbs Free Energy 0.391331 Eh
Sum of electronic and zero-point Energies -1016.374295 Eh
Sum of electronic and thermal Energies -1016.350546 Eh
Sum of electronic and thermal Enthalpies -1016.349602 Eh
Sum of electronic and thermal Free Energies -1016.429165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0891 13.5111 -2.4792 14.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9996 -110.3928 -122.0549 3.2265 5.1488 5.1713

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