GENERAL INFO

Title: 000127866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 N 5 O 3
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: -1499.59665369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9353 0.5539 1.5702 2.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7832 -178.4558 -202.5539 -9.7635 -1.8434 -2.8039

JOB |

Energies

Energy Value Units
SCF Done: -1499.59668991 Eh
Zero-point correction 0.395127 Eh
Thermal correction to Energy 0.422039 Eh
Thermal correction to Enthalpy 0.422983 Eh
Thermal correction to Gibbs Free Energy 0.337624 Eh
Sum of electronic and zero-point Energies -1499.201563 Eh
Sum of electronic and thermal Energies -1499.174651 Eh
Sum of electronic and thermal Enthalpies -1499.173707 Eh
Sum of electronic and thermal Free Energies -1499.259066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9691 0.4141 -1.5725 2.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9720 -178.9441 -202.7062 9.3949 -1.9643 1.9087

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