GENERAL INFO

Title: 000057579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 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: -1211.94017265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2428 -0.2337 3.4920 3.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1367 -165.8312 -159.1264 -3.2942 -0.8340 2.4634

JOB |

Energies

Energy Value Units
SCF Done: -1211.94001138 Eh
Zero-point correction 0.499210 Eh
Thermal correction to Energy 0.525852 Eh
Thermal correction to Enthalpy 0.526796 Eh
Thermal correction to Gibbs Free Energy 0.440221 Eh
Sum of electronic and zero-point Energies -1211.440801 Eh
Sum of electronic and thermal Energies -1211.414159 Eh
Sum of electronic and thermal Enthalpies -1211.413215 Eh
Sum of electronic and thermal Free Energies -1211.499790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0299 -0.5035 3.5329 3.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8101 -164.2337 -159.9183 -4.0126 0.3244 -3.3955

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