GENERAL INFO

Title: 000076265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -1259.92239325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 3.3447 0.0126 3.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7990 -176.0056 -174.5568 -0.0070 -0.0015 -5.1382

JOB |

Energies

Energy Value Units
SCF Done: -1259.92237694 Eh
Zero-point correction 0.368783 Eh
Thermal correction to Energy 0.391600 Eh
Thermal correction to Enthalpy 0.392544 Eh
Thermal correction to Gibbs Free Energy 0.315360 Eh
Sum of electronic and zero-point Energies -1259.553594 Eh
Sum of electronic and thermal Energies -1259.530777 Eh
Sum of electronic and thermal Enthalpies -1259.529833 Eh
Sum of electronic and thermal Free Energies -1259.607017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3435 0.0845 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7996 -176.0615 -174.7798 -0.0006 -0.0008 5.2012

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