GENERAL INFO

Title: 000121973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1029.15231339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2186 -0.8195 -0.2280 0.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6220 -121.6150 -156.0377 -5.1029 -4.6422 1.1722

JOB |

Energies

Energy Value Units
SCF Done: -1029.15229800 Eh
Zero-point correction 0.287193 Eh
Thermal correction to Energy 0.305305 Eh
Thermal correction to Enthalpy 0.306249 Eh
Thermal correction to Gibbs Free Energy 0.239908 Eh
Sum of electronic and zero-point Energies -1028.865105 Eh
Sum of electronic and thermal Energies -1028.846993 Eh
Sum of electronic and thermal Enthalpies -1028.846049 Eh
Sum of electronic and thermal Free Energies -1028.912390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 0.8241 0.2115 0.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5844 -121.5394 -156.1297 5.2320 4.1888 0.5261

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