GENERAL INFO

Title: 000280466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O6
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: -1338.14402706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0219 -0.1977 6.9074 7.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2403 -148.0643 -163.4511 11.1339 -12.8574 -4.9225

JOB |

Energies

Energy Value Units
SCF Done: -1338.14403185 Eh
Zero-point correction 0.454958 Eh
Thermal correction to Energy 0.486530 Eh
Thermal correction to Enthalpy 0.487474 Eh
Thermal correction to Gibbs Free Energy 0.386716 Eh
Sum of electronic and zero-point Energies -1337.689074 Eh
Sum of electronic and thermal Energies -1337.657502 Eh
Sum of electronic and thermal Enthalpies -1337.656558 Eh
Sum of electronic and thermal Free Energies -1337.757316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0600 5.0904 3.5223 7.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3621 -162.2758 -155.8961 26.9814 -3.4534 -7.2631

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