GENERAL INFO

Title: 000197485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 O 7
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: -1633.27957399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0413 7.9007 3.7726 9.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4909 -180.0242 -208.9923 2.6702 24.6304 5.1590

JOB |

Energies

Energy Value Units
SCF Done: -1633.27954935 Eh
Zero-point correction 0.424326 Eh
Thermal correction to Energy 0.454472 Eh
Thermal correction to Enthalpy 0.455416 Eh
Thermal correction to Gibbs Free Energy 0.362644 Eh
Sum of electronic and zero-point Energies -1632.855223 Eh
Sum of electronic and thermal Energies -1632.825077 Eh
Sum of electronic and thermal Enthalpies -1632.824133 Eh
Sum of electronic and thermal Free Energies -1632.916905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1453 8.9642 3.3624 9.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3160 -172.2979 -209.2314 6.9131 18.3414 17.2174

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