GENERAL INFO

Title: 000152570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1068.43467627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2004 -1.3548 -3.0233 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9096 -130.1187 -145.8541 0.1038 13.5217 4.2576

JOB |

Energies

Energy Value Units
SCF Done: -1068.43470957 Eh
Zero-point correction 0.315555 Eh
Thermal correction to Energy 0.335867 Eh
Thermal correction to Enthalpy 0.336811 Eh
Thermal correction to Gibbs Free Energy 0.265729 Eh
Sum of electronic and zero-point Energies -1068.119155 Eh
Sum of electronic and thermal Energies -1068.098842 Eh
Sum of electronic and thermal Enthalpies -1068.097898 Eh
Sum of electronic and thermal Free Energies -1068.168981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4050 -1.7945 -2.6871 3.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9509 -128.4685 -148.1265 -0.1636 12.6320 2.4535

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