GENERAL INFO

Title: 000058966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 1
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: -763.702835866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3172 -2.3067 -1.1187 3.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7385 -79.9085 -107.8335 -5.1137 4.0584 0.8808

JOB |

Energies

Energy Value Units
SCF Done: -763.702869753 Eh
Zero-point correction 0.254704 Eh
Thermal correction to Energy 0.269797 Eh
Thermal correction to Enthalpy 0.270741 Eh
Thermal correction to Gibbs Free Energy 0.210749 Eh
Sum of electronic and zero-point Energies -763.448165 Eh
Sum of electronic and thermal Energies -763.433073 Eh
Sum of electronic and thermal Enthalpies -763.432128 Eh
Sum of electronic and thermal Free Energies -763.492120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8318 -2.5354 -1.4690 3.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7480 -82.5382 -106.7876 -8.8114 3.5398 3.7418

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