GENERAL INFO

Title: 000171188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 N 4 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: -1480.33351890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6102 3.5772 0.6772 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8703 -216.9757 -192.5932 -10.1476 -8.1725 2.6010

JOB |

Energies

Energy Value Units
SCF Done: -1480.33352493 Eh
Zero-point correction 0.358097 Eh
Thermal correction to Energy 0.384512 Eh
Thermal correction to Enthalpy 0.385456 Eh
Thermal correction to Gibbs Free Energy 0.299997 Eh
Sum of electronic and zero-point Energies -1479.975428 Eh
Sum of electronic and thermal Energies -1479.949013 Eh
Sum of electronic and thermal Enthalpies -1479.948069 Eh
Sum of electronic and thermal Free Energies -1480.033528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6065 -3.5751 -0.7018 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6611 -217.2802 -192.4471 9.1335 8.3018 2.4001

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