GENERAL INFO

Title: 000068414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.83144847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4786 -1.3902 -2.7622 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3008 -128.3895 -164.8834 -0.7231 -0.1508 -1.6248

JOB |

Energies

Energy Value Units
SCF Done: -1169.83146865 Eh
Zero-point correction 0.474318 Eh
Thermal correction to Energy 0.503337 Eh
Thermal correction to Enthalpy 0.504281 Eh
Thermal correction to Gibbs Free Energy 0.412397 Eh
Sum of electronic and zero-point Energies -1169.357151 Eh
Sum of electronic and thermal Energies -1169.328131 Eh
Sum of electronic and thermal Enthalpies -1169.327187 Eh
Sum of electronic and thermal Free Energies -1169.419072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6614 -1.3417 -2.7477 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5819 -128.2982 -165.1073 -1.1677 -0.6926 -2.0363

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