GENERAL INFO

Title: 000044329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 N 2 O 2
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: -1220.55392491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9485 -0.7062 -0.0147 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4684 -145.0560 -168.8158 14.4589 -3.0772 -6.2581

JOB |

Energies

Energy Value Units
SCF Done: -1220.55395690 Eh
Zero-point correction 0.338611 Eh
Thermal correction to Energy 0.360617 Eh
Thermal correction to Enthalpy 0.361561 Eh
Thermal correction to Gibbs Free Energy 0.285528 Eh
Sum of electronic and zero-point Energies -1220.215346 Eh
Sum of electronic and thermal Energies -1220.193340 Eh
Sum of electronic and thermal Enthalpies -1220.192395 Eh
Sum of electronic and thermal Free Energies -1220.268429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9766 0.4612 0.0848 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3679 -142.4033 -170.2721 -10.9515 0.9088 -1.5983

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