GENERAL INFO

Title: 000241725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O
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: -917.107493752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4970 -2.4209 -1.4128 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0111 -130.6037 -120.0839 -3.8318 3.9855 -0.8588

JOB |

Energies

Energy Value Units
SCF Done: -917.107453489 Eh
Zero-point correction 0.299199 Eh
Thermal correction to Energy 0.317484 Eh
Thermal correction to Enthalpy 0.318428 Eh
Thermal correction to Gibbs Free Energy 0.250699 Eh
Sum of electronic and zero-point Energies -916.808254 Eh
Sum of electronic and thermal Energies -916.789970 Eh
Sum of electronic and thermal Enthalpies -916.789026 Eh
Sum of electronic and thermal Free Energies -916.856754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7220 2.7334 -1.4512 3.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0817 -131.2701 -120.4781 1.7035 -3.7951 0.0083

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