GENERAL INFO

Title: 000097130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1216.59158296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 0.4777 -1.9341 1.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4507 -164.5796 -140.2154 0.0223 0.0714 2.5809

JOB |

Energies

Energy Value Units
SCF Done: -1216.59153586 Eh
Zero-point correction 0.294902 Eh
Thermal correction to Energy 0.316478 Eh
Thermal correction to Enthalpy 0.317423 Eh
Thermal correction to Gibbs Free Energy 0.241077 Eh
Sum of electronic and zero-point Energies -1216.296634 Eh
Sum of electronic and thermal Energies -1216.275057 Eh
Sum of electronic and thermal Enthalpies -1216.274113 Eh
Sum of electronic and thermal Free Energies -1216.350459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 -1.0712 1.6791 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4522 -163.6276 -140.9841 -0.0193 -0.0026 -5.4017

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