GENERAL INFO

Title: 000025266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.48863490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6117 -1.1885 4.2088 5.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8906 -137.2710 -154.2782 -5.9443 9.9778 -4.3325

JOB |

Energies

Energy Value Units
SCF Done: -1059.48860789 Eh
Zero-point correction 0.457421 Eh
Thermal correction to Energy 0.482879 Eh
Thermal correction to Enthalpy 0.483823 Eh
Thermal correction to Gibbs Free Energy 0.398287 Eh
Sum of electronic and zero-point Energies -1059.031187 Eh
Sum of electronic and thermal Energies -1059.005729 Eh
Sum of electronic and thermal Enthalpies -1059.004785 Eh
Sum of electronic and thermal Free Energies -1059.090320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8641 -1.4595 -3.8859 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6559 -136.4374 -153.7028 6.4653 10.0350 3.4896

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