GENERAL INFO

Title: 000286031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.703492169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9240 1.9461 -0.7912 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0941 -99.9745 -108.8825 1.5629 -1.7633 0.4974

JOB |

Energies

Energy Value Units
SCF Done: -763.703447988 Eh
Zero-point correction 0.254115 Eh
Thermal correction to Energy 0.269183 Eh
Thermal correction to Enthalpy 0.270127 Eh
Thermal correction to Gibbs Free Energy 0.210704 Eh
Sum of electronic and zero-point Energies -763.449333 Eh
Sum of electronic and thermal Energies -763.434265 Eh
Sum of electronic and thermal Enthalpies -763.433321 Eh
Sum of electronic and thermal Free Energies -763.492744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1962 1.2910 -1.2751 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6373 -101.2201 -108.6150 1.2802 -1.9186 -2.2471

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