GENERAL INFO

Title: 000196321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 N 2 O 4
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: -1217.41632851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5859 -1.2711 3.4951 3.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7856 -153.4655 -163.7633 -4.6761 1.4135 14.5347

JOB |

Energies

Energy Value Units
SCF Done: -1217.41632169 Eh
Zero-point correction 0.301042 Eh
Thermal correction to Energy 0.322448 Eh
Thermal correction to Enthalpy 0.323392 Eh
Thermal correction to Gibbs Free Energy 0.250583 Eh
Sum of electronic and zero-point Energies -1217.115279 Eh
Sum of electronic and thermal Energies -1217.093873 Eh
Sum of electronic and thermal Enthalpies -1217.092929 Eh
Sum of electronic and thermal Free Energies -1217.165739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5973 0.9878 -3.5832 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6899 -151.3506 -166.4123 4.2184 -1.5945 13.6228

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