GENERAL INFO

Title: 000138336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 1
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: -899.887926197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7025 -0.4507 3.4530 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6241 -117.6600 -134.3304 0.7571 -4.8832 5.9439

JOB |

Energies

Energy Value Units
SCF Done: -899.887930072 Eh
Zero-point correction 0.287784 Eh
Thermal correction to Energy 0.305925 Eh
Thermal correction to Enthalpy 0.306869 Eh
Thermal correction to Gibbs Free Energy 0.239306 Eh
Sum of electronic and zero-point Energies -899.600147 Eh
Sum of electronic and thermal Energies -899.582005 Eh
Sum of electronic and thermal Enthalpies -899.581061 Eh
Sum of electronic and thermal Free Energies -899.648624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0254 -0.3427 -3.3842 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4313 -115.2971 -132.6379 -0.3064 8.7424 -1.6188

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