GENERAL INFO

Title: 000002829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 N 3 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: -1466.61790211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2493 -1.2293 -0.3655 1.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3403 -188.8076 -193.7789 9.7786 -3.5452 -3.2173

JOB |

Energies

Energy Value Units
SCF Done: -1466.61790001 Eh
Zero-point correction 0.410278 Eh
Thermal correction to Energy 0.438637 Eh
Thermal correction to Enthalpy 0.439582 Eh
Thermal correction to Gibbs Free Energy 0.347068 Eh
Sum of electronic and zero-point Energies -1466.207622 Eh
Sum of electronic and thermal Energies -1466.179263 Eh
Sum of electronic and thermal Enthalpies -1466.178318 Eh
Sum of electronic and thermal Free Energies -1466.270832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 -1.2171 0.4089 1.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9709 -188.8873 -194.1094 -9.4691 -2.4091 2.7691

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