GENERAL INFO

Title: 000155732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -982.380786576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4412 2.1673 1.7948 10.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0665 -134.3746 -126.8917 6.9016 1.0718 -0.8277

JOB |

Energies

Energy Value Units
SCF Done: -982.380714271 Eh
Zero-point correction 0.428065 Eh
Thermal correction to Energy 0.449158 Eh
Thermal correction to Enthalpy 0.450102 Eh
Thermal correction to Gibbs Free Energy 0.377151 Eh
Sum of electronic and zero-point Energies -981.952649 Eh
Sum of electronic and thermal Energies -981.931556 Eh
Sum of electronic and thermal Enthalpies -981.930612 Eh
Sum of electronic and thermal Free Energies -982.003563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2806 2.2937 1.4116 9.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7123 -126.6760 -134.8533 -3.0361 -2.5699 -1.1935

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