GENERAL INFO

Title: 000136695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -723.233152411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2765 -1.9319 0.0000 2.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3162 -93.3763 -103.9323 0.4621 0.0012 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -723.233153615 Eh
Zero-point correction 0.203503 Eh
Thermal correction to Energy 0.216373 Eh
Thermal correction to Enthalpy 0.217317 Eh
Thermal correction to Gibbs Free Energy 0.162550 Eh
Sum of electronic and zero-point Energies -723.029650 Eh
Sum of electronic and thermal Energies -723.016780 Eh
Sum of electronic and thermal Enthalpies -723.015836 Eh
Sum of electronic and thermal Free Energies -723.070604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 1.9347 0.0000 2.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3316 -93.3097 -103.9323 0.3957 -0.0011 -0.0030

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