GENERAL INFO

Title: 000148121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 7 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: -1647.59271191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9528 0.7941 -1.4239 1.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8424 -211.4579 -203.8343 -17.4495 24.3144 3.2527

JOB |

Energies

Energy Value Units
SCF Done: -1647.59267464 Eh
Zero-point correction 0.439031 Eh
Thermal correction to Energy 0.470680 Eh
Thermal correction to Enthalpy 0.471624 Eh
Thermal correction to Gibbs Free Energy 0.375087 Eh
Sum of electronic and zero-point Energies -1647.153643 Eh
Sum of electronic and thermal Energies -1647.121995 Eh
Sum of electronic and thermal Enthalpies -1647.121051 Eh
Sum of electronic and thermal Free Energies -1647.217588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6972 1.1168 1.3530 1.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1219 -218.6162 -204.3035 9.7291 20.3289 -7.4287

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