GENERAL INFO

Title: 000289950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29N3O2
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: -1206.98662221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1217 6.7048 -3.1638 7.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5726 -179.6055 -162.8116 0.3618 -0.2985 5.9483

JOB |

Energies

Energy Value Units
SCF Done: -1206.98661943 Eh
Zero-point correction 0.474413 Eh
Thermal correction to Energy 0.502046 Eh
Thermal correction to Enthalpy 0.502990 Eh
Thermal correction to Gibbs Free Energy 0.415141 Eh
Sum of electronic and zero-point Energies -1206.512206 Eh
Sum of electronic and thermal Energies -1206.484574 Eh
Sum of electronic and thermal Enthalpies -1206.483630 Eh
Sum of electronic and thermal Free Energies -1206.571479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 6.7289 -3.1148 7.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5640 -179.4804 -162.5934 -0.0217 0.0248 5.6300

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