GENERAL INFO

Title: 000269254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.758511671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0250 2.2351 -0.0918 3.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4652 -103.0089 -113.1088 4.2665 -4.6834 -2.3968

JOB |

Energies

Energy Value Units
SCF Done: -801.758526427 Eh
Zero-point correction 0.260602 Eh
Thermal correction to Energy 0.276038 Eh
Thermal correction to Enthalpy 0.276982 Eh
Thermal correction to Gibbs Free Energy 0.215933 Eh
Sum of electronic and zero-point Energies -801.497924 Eh
Sum of electronic and thermal Energies -801.482488 Eh
Sum of electronic and thermal Enthalpies -801.481544 Eh
Sum of electronic and thermal Free Energies -801.542593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9037 -2.3379 0.1254 3.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9031 -102.9240 -113.5291 4.7937 4.1738 1.2113

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