GENERAL INFO

Title: 000026013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1192.07922865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1532 0.1816 0.9191 0.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9460 -160.0996 -160.3130 -5.7605 8.1340 1.8731

JOB |

Energies

Energy Value Units
SCF Done: -1192.07911552 Eh
Zero-point correction 0.509838 Eh
Thermal correction to Energy 0.537722 Eh
Thermal correction to Enthalpy 0.538666 Eh
Thermal correction to Gibbs Free Energy 0.448676 Eh
Sum of electronic and zero-point Energies -1191.569278 Eh
Sum of electronic and thermal Energies -1191.541393 Eh
Sum of electronic and thermal Enthalpies -1191.540449 Eh
Sum of electronic and thermal Free Energies -1191.630440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 -0.1021 0.9391 0.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1905 -162.0377 -159.2078 -6.8412 -7.0715 -2.1634

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