GENERAL INFO

Title: 000044755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 N 2 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: -1080.09487903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 2.7607 1.7049 3.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7134 -160.1052 -160.6788 0.6290 -10.2748 -6.6906

JOB |

Energies

Energy Value Units
SCF Done: -1080.09478052 Eh
Zero-point correction 0.519495 Eh
Thermal correction to Energy 0.548206 Eh
Thermal correction to Enthalpy 0.549151 Eh
Thermal correction to Gibbs Free Energy 0.456729 Eh
Sum of electronic and zero-point Energies -1079.575286 Eh
Sum of electronic and thermal Energies -1079.546574 Eh
Sum of electronic and thermal Enthalpies -1079.545630 Eh
Sum of electronic and thermal Free Energies -1079.638052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 2.9600 1.3264 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7085 -162.8868 -159.2472 0.5680 -9.9220 -7.4362

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