GENERAL INFO

Title: 000133618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 7
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: -1413.24138102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1274 -1.7968 1.3065 4.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5469 -162.0871 -171.1776 9.3333 5.1757 -9.0249

JOB |

Energies

Energy Value Units
SCF Done: -1413.24129730 Eh
Zero-point correction 0.460651 Eh
Thermal correction to Energy 0.490992 Eh
Thermal correction to Enthalpy 0.491936 Eh
Thermal correction to Gibbs Free Energy 0.396689 Eh
Sum of electronic and zero-point Energies -1412.780646 Eh
Sum of electronic and thermal Energies -1412.750306 Eh
Sum of electronic and thermal Enthalpies -1412.749361 Eh
Sum of electronic and thermal Free Energies -1412.844608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2186 -1.6895 1.1464 4.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1082 -162.1281 -171.2598 9.5223 5.5511 -8.7814

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