GENERAL INFO

Title: 000041628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -1356.72721612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1691 0.4906 1.9274 3.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9487 -155.7340 -170.3136 -11.6218 -4.8080 6.1676

JOB |

Energies

Energy Value Units
SCF Done: -1356.72712785 Eh
Zero-point correction 0.420581 Eh
Thermal correction to Energy 0.450581 Eh
Thermal correction to Enthalpy 0.451526 Eh
Thermal correction to Gibbs Free Energy 0.355535 Eh
Sum of electronic and zero-point Energies -1356.306547 Eh
Sum of electronic and thermal Energies -1356.276546 Eh
Sum of electronic and thermal Enthalpies -1356.275602 Eh
Sum of electronic and thermal Free Energies -1356.371592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2100 1.1334 -1.5542 3.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8296 -155.9811 -172.3666 11.5769 0.8551 2.6822

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