GENERAL INFO

Title: 000133379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 3 O 6
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: -1383.84990059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4222 5.5786 1.3380 6.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2869 -127.9616 -170.8963 -27.3911 -1.2896 -0.5547

JOB |

Energies

Energy Value Units
SCF Done: -1383.84985712 Eh
Zero-point correction 0.296316 Eh
Thermal correction to Energy 0.319500 Eh
Thermal correction to Enthalpy 0.320444 Eh
Thermal correction to Gibbs Free Energy 0.242048 Eh
Sum of electronic and zero-point Energies -1383.553542 Eh
Sum of electronic and thermal Energies -1383.530357 Eh
Sum of electronic and thermal Enthalpies -1383.529413 Eh
Sum of electronic and thermal Free Energies -1383.607809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7134 -5.4118 1.2426 6.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4278 -126.0741 -170.7626 -26.4858 1.9951 -0.3773

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