GENERAL INFO

Title: 000076647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48727
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: -1068.44754053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9745 2.9161 -0.1115 3.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5753 -121.8203 -148.3142 7.5240 -0.4267 -4.1257

JOB |

Energies

Energy Value Units
SCF Done: -1068.44754262 Eh
Zero-point correction 0.316617 Eh
Thermal correction to Energy 0.336292 Eh
Thermal correction to Enthalpy 0.337236 Eh
Thermal correction to Gibbs Free Energy 0.268292 Eh
Sum of electronic and zero-point Energies -1068.130926 Eh
Sum of electronic and thermal Energies -1068.111251 Eh
Sum of electronic and thermal Enthalpies -1068.110307 Eh
Sum of electronic and thermal Free Energies -1068.179250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9045 2.9639 -0.0547 3.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9565 -121.4868 -148.6734 -7.2059 0.2066 2.5503

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