GENERAL INFO

Title: 000114190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 35 N 1 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: -1025.92390100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4432 0.3437 0.8106 0.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6779 -140.9006 -156.1461 8.9686 1.1920 4.0999

JOB |

Energies

Energy Value Units
SCF Done: -1025.92378735 Eh
Zero-point correction 0.531404 Eh
Thermal correction to Energy 0.554977 Eh
Thermal correction to Enthalpy 0.555921 Eh
Thermal correction to Gibbs Free Energy 0.479220 Eh
Sum of electronic and zero-point Energies -1025.392384 Eh
Sum of electronic and thermal Energies -1025.368811 Eh
Sum of electronic and thermal Enthalpies -1025.367867 Eh
Sum of electronic and thermal Free Energies -1025.444567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4322 0.3807 0.7994 0.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9325 -140.2511 -156.4232 8.6948 0.9004 3.6203

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