GENERAL INFO

Title: 000078769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 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: -1181.37085835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.8178 0.0056 1.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1139 -145.7534 -168.8470 -0.0002 -1.1361 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1181.37085748 Eh
Zero-point correction 0.312189 Eh
Thermal correction to Energy 0.332277 Eh
Thermal correction to Enthalpy 0.333221 Eh
Thermal correction to Gibbs Free Energy 0.260103 Eh
Sum of electronic and zero-point Energies -1181.058669 Eh
Sum of electronic and thermal Energies -1181.038580 Eh
Sum of electronic and thermal Enthalpies -1181.037636 Eh
Sum of electronic and thermal Free Energies -1181.110754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8178 0.0061 1.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0921 -145.8324 -168.8689 0.0000 0.0296 0.0027

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