GENERAL INFO

Title: 000004163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1129.63701471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5674 -4.1010 0.5630 4.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1659 -150.2393 -163.0927 10.6833 6.4896 -0.8396

JOB |

Energies

Energy Value Units
SCF Done: -1129.63700844 Eh
Zero-point correction 0.442919 Eh
Thermal correction to Energy 0.468564 Eh
Thermal correction to Enthalpy 0.469508 Eh
Thermal correction to Gibbs Free Energy 0.385264 Eh
Sum of electronic and zero-point Energies -1129.194089 Eh
Sum of electronic and thermal Energies -1129.168444 Eh
Sum of electronic and thermal Enthalpies -1129.167500 Eh
Sum of electronic and thermal Free Energies -1129.251745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5878 4.0724 0.6667 4.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2950 -150.4211 -163.0020 10.2348 -6.5657 0.9506

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