GENERAL INFO

Title: 000184077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1293.85971632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9026 -2.3953 -3.0219 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3611 -160.8061 -163.5219 -21.9391 14.6188 -3.3297

JOB |

Energies

Energy Value Units
SCF Done: -1293.85974860 Eh
Zero-point correction 0.326895 Eh
Thermal correction to Energy 0.350014 Eh
Thermal correction to Enthalpy 0.350958 Eh
Thermal correction to Gibbs Free Energy 0.274607 Eh
Sum of electronic and zero-point Energies -1293.532854 Eh
Sum of electronic and thermal Energies -1293.509735 Eh
Sum of electronic and thermal Enthalpies -1293.508791 Eh
Sum of electronic and thermal Free Energies -1293.585142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 2.4780 2.9319 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7698 -161.8170 -163.4051 22.6186 -15.6745 -2.6847

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