GENERAL INFO

Title: 000108020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 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: -1098.70624545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4620 2.3256 -0.7450 2.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1023 -158.8177 -147.4884 -3.5244 9.8327 -5.1496

JOB |

Energies

Energy Value Units
SCF Done: -1098.70608462 Eh
Zero-point correction 0.488207 Eh
Thermal correction to Energy 0.513299 Eh
Thermal correction to Enthalpy 0.514243 Eh
Thermal correction to Gibbs Free Energy 0.434506 Eh
Sum of electronic and zero-point Energies -1098.217878 Eh
Sum of electronic and thermal Energies -1098.192786 Eh
Sum of electronic and thermal Enthalpies -1098.191842 Eh
Sum of electronic and thermal Free Energies -1098.271578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 2.3475 -0.6264 2.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2779 -158.9644 -148.6635 -4.2741 10.5998 -5.2424

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