GENERAL INFO

Title: 000085459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1030.37084499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8308 -1.0410 -5.0819 6.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7424 -120.5190 -141.2478 8.6250 -8.1334 -6.0730

JOB |

Energies

Energy Value Units
SCF Done: -1030.37088791 Eh
Zero-point correction 0.310480 Eh
Thermal correction to Energy 0.330424 Eh
Thermal correction to Enthalpy 0.331369 Eh
Thermal correction to Gibbs Free Energy 0.258678 Eh
Sum of electronic and zero-point Energies -1030.060408 Eh
Sum of electronic and thermal Energies -1030.040464 Eh
Sum of electronic and thermal Enthalpies -1030.039519 Eh
Sum of electronic and thermal Free Energies -1030.112210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5807 1.2825 -4.3540 6.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5099 -114.4715 -144.1956 1.8012 -3.2527 -7.0679

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