GENERAL INFO

Title: 000044066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 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: -1002.52424378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 -0.9794 1.4411 1.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0053 -145.3165 -144.8391 -0.2330 1.6901 -2.7921

JOB |

Energies

Energy Value Units
SCF Done: -1002.52424593 Eh
Zero-point correction 0.473465 Eh
Thermal correction to Energy 0.498340 Eh
Thermal correction to Enthalpy 0.499284 Eh
Thermal correction to Gibbs Free Energy 0.415657 Eh
Sum of electronic and zero-point Energies -1002.050781 Eh
Sum of electronic and thermal Energies -1002.025906 Eh
Sum of electronic and thermal Enthalpies -1002.024962 Eh
Sum of electronic and thermal Free Energies -1002.108589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0993 0.9383 1.4717 1.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0594 -145.5383 -144.7655 -0.4083 -2.2620 2.6175

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