GENERAL INFO

Title: 000131282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 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: -1291.44223711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 4.7835 -0.9345 4.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8397 -179.1478 -158.3246 0.4929 -5.2741 4.2823

JOB |

Energies

Energy Value Units
SCF Done: -1291.44224156 Eh
Zero-point correction 0.280596 Eh
Thermal correction to Energy 0.303185 Eh
Thermal correction to Enthalpy 0.304129 Eh
Thermal correction to Gibbs Free Energy 0.225711 Eh
Sum of electronic and zero-point Energies -1291.161646 Eh
Sum of electronic and thermal Energies -1291.139057 Eh
Sum of electronic and thermal Enthalpies -1291.138112 Eh
Sum of electronic and thermal Free Energies -1291.216531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 4.8745 -0.0016 4.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6872 -180.0893 -157.6044 -0.0066 -4.2240 -0.0271

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