GENERAL INFO

Title: 000063580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 N 4 O 1
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: -1332.19264316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0173 -3.3684 -3.3053 4.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5419 -182.7944 -173.4688 -10.6998 -5.5561 4.5967

JOB |

Energies

Energy Value Units
SCF Done: -1332.19264805 Eh
Zero-point correction 0.380216 Eh
Thermal correction to Energy 0.404328 Eh
Thermal correction to Enthalpy 0.405272 Eh
Thermal correction to Gibbs Free Energy 0.323993 Eh
Sum of electronic and zero-point Energies -1331.812432 Eh
Sum of electronic and thermal Energies -1331.788320 Eh
Sum of electronic and thermal Enthalpies -1331.787376 Eh
Sum of electronic and thermal Free Energies -1331.868656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 3.5305 -3.1311 4.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9386 -182.1302 -173.7143 -11.1358 5.0582 -5.2608

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