GENERAL INFO

Title: 000202416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 4
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: -1186.55663268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5551 3.0901 0.0134 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3041 -153.3622 -155.3031 0.3053 3.1311 -1.8233

JOB |

Energies

Energy Value Units
SCF Done: -1186.55662261 Eh
Zero-point correction 0.425360 Eh
Thermal correction to Energy 0.453211 Eh
Thermal correction to Enthalpy 0.454155 Eh
Thermal correction to Gibbs Free Energy 0.365009 Eh
Sum of electronic and zero-point Energies -1186.131262 Eh
Sum of electronic and thermal Energies -1186.103411 Eh
Sum of electronic and thermal Enthalpies -1186.102467 Eh
Sum of electronic and thermal Free Energies -1186.191614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5138 3.0942 0.1383 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2869 -153.7029 -155.1294 0.3878 2.9197 2.0000

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