GENERAL INFO

Title: 000018804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1020.26158369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8003 1.2558 -0.6448 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7300 -136.6390 -147.4254 -0.1290 1.8820 12.5064

JOB |

Energies

Energy Value Units
SCF Done: -1020.26155988 Eh
Zero-point correction 0.429717 Eh
Thermal correction to Energy 0.454509 Eh
Thermal correction to Enthalpy 0.455453 Eh
Thermal correction to Gibbs Free Energy 0.373343 Eh
Sum of electronic and zero-point Energies -1019.831843 Eh
Sum of electronic and thermal Energies -1019.807051 Eh
Sum of electronic and thermal Enthalpies -1019.806107 Eh
Sum of electronic and thermal Free Energies -1019.888217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5730 1.3731 0.6487 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7227 -136.1539 -147.9657 0.6471 3.7451 -11.8469

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