GENERAL INFO

Title: 000128205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66238
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: -1169.80073438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7209 5.3937 0.2709 5.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3445 -165.5693 -166.3155 0.0449 -3.8583 -5.9552

JOB |

Energies

Energy Value Units
SCF Done: -1169.80061451 Eh
Zero-point correction 0.479676 Eh
Thermal correction to Energy 0.503549 Eh
Thermal correction to Enthalpy 0.504493 Eh
Thermal correction to Gibbs Free Energy 0.422060 Eh
Sum of electronic and zero-point Energies -1169.320938 Eh
Sum of electronic and thermal Energies -1169.297066 Eh
Sum of electronic and thermal Enthalpies -1169.296122 Eh
Sum of electronic and thermal Free Energies -1169.378554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9289 5.5860 0.2380 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5649 -167.4011 -166.3255 2.8432 -2.4867 -6.4222

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