GENERAL INFO

Title: 000148989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84388
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: -1049.92401471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4349 -3.8467 0.0022 4.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5846 -133.5560 -155.7589 6.1106 -0.0115 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1049.92400937 Eh
Zero-point correction 0.284456 Eh
Thermal correction to Energy 0.301645 Eh
Thermal correction to Enthalpy 0.302590 Eh
Thermal correction to Gibbs Free Energy 0.239757 Eh
Sum of electronic and zero-point Energies -1049.639554 Eh
Sum of electronic and thermal Energies -1049.622364 Eh
Sum of electronic and thermal Enthalpies -1049.621420 Eh
Sum of electronic and thermal Free Energies -1049.684252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4657 -3.8351 -0.0022 4.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6373 -133.0277 -155.7589 -6.1589 -0.0116 -0.0122

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