GENERAL INFO

Title: 000049552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 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: -1094.65200842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2882 -0.0476 3.8442 4.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1149 -151.0714 -165.5283 -7.2179 5.5655 1.7137

JOB |

Energies

Energy Value Units
SCF Done: -1094.65195388 Eh
Zero-point correction 0.475463 Eh
Thermal correction to Energy 0.499866 Eh
Thermal correction to Enthalpy 0.500810 Eh
Thermal correction to Gibbs Free Energy 0.420403 Eh
Sum of electronic and zero-point Energies -1094.176491 Eh
Sum of electronic and thermal Energies -1094.152088 Eh
Sum of electronic and thermal Enthalpies -1094.151144 Eh
Sum of electronic and thermal Free Energies -1094.231551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2669 0.2309 -3.8444 4.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1211 -151.4390 -165.8945 6.8568 6.7121 -1.1526

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