GENERAL INFO

Title: 000049551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 3
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: -1133.44692512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6748 -0.6432 1.0507 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7010 -148.9453 -149.9175 -0.0427 0.7284 6.8999

JOB |

Energies

Energy Value Units
SCF Done: -1133.44684183 Eh
Zero-point correction 0.441142 Eh
Thermal correction to Energy 0.466410 Eh
Thermal correction to Enthalpy 0.467354 Eh
Thermal correction to Gibbs Free Energy 0.382854 Eh
Sum of electronic and zero-point Energies -1133.005700 Eh
Sum of electronic and thermal Energies -1132.980432 Eh
Sum of electronic and thermal Enthalpies -1132.979488 Eh
Sum of electronic and thermal Free Energies -1133.063988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8835 -0.4714 -0.3636 2.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9363 -155.3665 -142.4505 -3.7742 0.5607 -0.4672

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