GENERAL INFO

Title: 000147689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 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: -1013.11616559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3832 -0.7670 0.5316 1.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6673 -141.0152 -143.6229 11.4260 -4.8599 2.5123

JOB |

Energies

Energy Value Units
SCF Done: -1013.11617318 Eh
Zero-point correction 0.300747 Eh
Thermal correction to Energy 0.318978 Eh
Thermal correction to Enthalpy 0.319923 Eh
Thermal correction to Gibbs Free Energy 0.254845 Eh
Sum of electronic and zero-point Energies -1012.815426 Eh
Sum of electronic and thermal Energies -1012.797195 Eh
Sum of electronic and thermal Enthalpies -1012.796251 Eh
Sum of electronic and thermal Free Energies -1012.861328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3654 0.7762 -0.5306 1.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2387 -140.4114 -143.5796 -12.1289 4.9473 2.3411

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