GENERAL INFO

Title: 000018707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13438
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: -1129.61610002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8401 1.1581 -0.9159 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7078 -152.5097 -160.6824 7.7218 1.6451 -1.1191

JOB |

Energies

Energy Value Units
SCF Done: -1129.61601274 Eh
Zero-point correction 0.440705 Eh
Thermal correction to Energy 0.466868 Eh
Thermal correction to Enthalpy 0.467812 Eh
Thermal correction to Gibbs Free Energy 0.379905 Eh
Sum of electronic and zero-point Energies -1129.175308 Eh
Sum of electronic and thermal Energies -1129.149145 Eh
Sum of electronic and thermal Enthalpies -1129.148200 Eh
Sum of electronic and thermal Free Energies -1129.236108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6998 -1.3585 0.7413 1.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5577 -150.6904 -160.7861 -10.1601 -2.2508 0.1861

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