GENERAL INFO

Title: 000291230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16N2O
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: -1183.51087163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2943 2.0211 0.0976 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1900 -142.4474 -172.5551 -2.4615 -3.2934 -0.3434

JOB |

Energies

Energy Value Units
SCF Done: -1183.51088272 Eh
Zero-point correction 0.341241 Eh
Thermal correction to Energy 0.362346 Eh
Thermal correction to Enthalpy 0.363290 Eh
Thermal correction to Gibbs Free Energy 0.289616 Eh
Sum of electronic and zero-point Energies -1183.169642 Eh
Sum of electronic and thermal Energies -1183.148537 Eh
Sum of electronic and thermal Enthalpies -1183.147593 Eh
Sum of electronic and thermal Free Energies -1183.221266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3065 2.0192 -0.0988 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0124 -142.5110 -172.7266 2.3339 -1.7664 0.3578

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