GENERAL INFO

Title: 000058456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 O 2
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: -1154.05009641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1827 -0.1072 -1.7221 2.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8257 -153.1575 -161.2384 -4.0322 -2.6700 -0.7361

JOB |

Energies

Energy Value Units
SCF Done: -1154.05000952 Eh
Zero-point correction 0.502494 Eh
Thermal correction to Energy 0.530396 Eh
Thermal correction to Enthalpy 0.531340 Eh
Thermal correction to Gibbs Free Energy 0.439988 Eh
Sum of electronic and zero-point Energies -1153.547515 Eh
Sum of electronic and thermal Energies -1153.519613 Eh
Sum of electronic and thermal Enthalpies -1153.518669 Eh
Sum of electronic and thermal Free Energies -1153.610021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1038 1.0678 -1.4209 2.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3695 -156.3553 -158.7648 -4.0266 -0.3078 3.6717

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