GENERAL INFO

Title: 000201613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119484
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: -1020.27506906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6333 1.1593 0.9767 1.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7557 -132.7227 -150.4080 -2.0819 0.3127 -5.3960

JOB |

Energies

Energy Value Units
SCF Done: -1020.27485312 Eh
Zero-point correction 0.433829 Eh
Thermal correction to Energy 0.455641 Eh
Thermal correction to Enthalpy 0.456585 Eh
Thermal correction to Gibbs Free Energy 0.382982 Eh
Sum of electronic and zero-point Energies -1019.841024 Eh
Sum of electronic and thermal Energies -1019.819212 Eh
Sum of electronic and thermal Enthalpies -1019.818268 Eh
Sum of electronic and thermal Free Energies -1019.891871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6207 -0.9907 1.1561 1.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0367 -131.5233 -151.7114 -1.9015 -0.0662 2.3499

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