GENERAL INFO

Title: 000095199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 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: -1049.99380208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 -1.5808 -0.0021 1.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4589 -124.4006 -159.2163 12.9226 0.0139 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -1049.99378916 Eh
Zero-point correction 0.283625 Eh
Thermal correction to Energy 0.301965 Eh
Thermal correction to Enthalpy 0.302909 Eh
Thermal correction to Gibbs Free Energy 0.234706 Eh
Sum of electronic and zero-point Energies -1049.710164 Eh
Sum of electronic and thermal Energies -1049.691824 Eh
Sum of electronic and thermal Enthalpies -1049.690880 Eh
Sum of electronic and thermal Free Energies -1049.759083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0652 1.5813 -0.0006 1.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2314 -124.6109 -159.2162 12.6989 -0.0045 0.0037

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