GENERAL INFO

Title: 000063135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -801.802606825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7909 1.6349 0.4006 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1565 -116.4788 -105.7072 4.9817 0.4111 -2.1763

JOB |

Energies

Energy Value Units
SCF Done: -801.802581974 Eh
Zero-point correction 0.258538 Eh
Thermal correction to Energy 0.274835 Eh
Thermal correction to Enthalpy 0.275779 Eh
Thermal correction to Gibbs Free Energy 0.212462 Eh
Sum of electronic and zero-point Energies -801.544044 Eh
Sum of electronic and thermal Energies -801.527747 Eh
Sum of electronic and thermal Enthalpies -801.526803 Eh
Sum of electronic and thermal Free Energies -801.590120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 1.5899 -0.5284 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4014 -116.1056 -106.2059 -4.6794 0.6014 3.1675

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