GENERAL INFO

Title: 000097385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -762.554688086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3872 5.9768 -1.7172 6.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8157 -109.8261 -107.2015 8.2553 -3.9656 -3.5159

JOB |

Energies

Energy Value Units
SCF Done: -762.554680625 Eh
Zero-point correction 0.233494 Eh
Thermal correction to Energy 0.247885 Eh
Thermal correction to Enthalpy 0.248830 Eh
Thermal correction to Gibbs Free Energy 0.192099 Eh
Sum of electronic and zero-point Energies -762.321187 Eh
Sum of electronic and thermal Energies -762.306795 Eh
Sum of electronic and thermal Enthalpies -762.305851 Eh
Sum of electronic and thermal Free Energies -762.362581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3870 -6.1595 0.8541 6.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7446 -106.6482 -110.3351 8.7536 -0.1034 3.5610

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