GENERAL INFO

Title: 000097283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1295.04936759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1207 1.2095 -2.6509 8.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0535 -162.8083 -165.5819 7.7613 18.3975 -2.0140

JOB |

Energies

Energy Value Units
SCF Done: -1295.04938073 Eh
Zero-point correction 0.349588 Eh
Thermal correction to Energy 0.373368 Eh
Thermal correction to Enthalpy 0.374312 Eh
Thermal correction to Gibbs Free Energy 0.296804 Eh
Sum of electronic and zero-point Energies -1294.699793 Eh
Sum of electronic and thermal Energies -1294.676013 Eh
Sum of electronic and thermal Enthalpies -1294.675068 Eh
Sum of electronic and thermal Free Energies -1294.752577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0971 -1.1662 2.7402 8.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8011 -163.0006 -165.5020 -8.2771 -17.8350 -1.7770

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