GENERAL INFO

Title: 000003222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 5
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: -1262.96354183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 -3.0614 2.6835 4.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9656 -152.9672 -168.5203 22.0560 2.3404 3.4903

JOB |

Energies

Energy Value Units
SCF Done: -1262.96353141 Eh
Zero-point correction 0.454070 Eh
Thermal correction to Energy 0.482491 Eh
Thermal correction to Enthalpy 0.483435 Eh
Thermal correction to Gibbs Free Energy 0.389207 Eh
Sum of electronic and zero-point Energies -1262.509461 Eh
Sum of electronic and thermal Energies -1262.481041 Eh
Sum of electronic and thermal Enthalpies -1262.480097 Eh
Sum of electronic and thermal Free Energies -1262.574324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 3.0122 2.7394 4.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5030 -152.8746 -168.7464 21.8301 -1.8346 -2.9567

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