GENERAL INFO

Title: 000055174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 3
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: -1111.41892555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1792 1.2655 2.5166 3.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6166 -123.2650 -148.4436 -8.4340 2.0259 9.1974

JOB |

Energies

Energy Value Units
SCF Done: -1111.41886633 Eh
Zero-point correction 0.421501 Eh
Thermal correction to Energy 0.446949 Eh
Thermal correction to Enthalpy 0.447893 Eh
Thermal correction to Gibbs Free Energy 0.362536 Eh
Sum of electronic and zero-point Energies -1110.997365 Eh
Sum of electronic and thermal Energies -1110.971918 Eh
Sum of electronic and thermal Enthalpies -1110.970973 Eh
Sum of electronic and thermal Free Energies -1111.056331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6563 2.0647 2.3820 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0027 -127.7402 -150.3757 -14.0346 1.1975 6.1021

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