GENERAL INFO

Title: 000141321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -685.185254417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7871 1.0160 0.0330 1.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2141 -96.3850 -96.4519 -1.0407 -0.1495 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -685.185247752 Eh
Zero-point correction 0.197982 Eh
Thermal correction to Energy 0.210089 Eh
Thermal correction to Enthalpy 0.211033 Eh
Thermal correction to Gibbs Free Energy 0.159763 Eh
Sum of electronic and zero-point Energies -684.987266 Eh
Sum of electronic and thermal Energies -684.975159 Eh
Sum of electronic and thermal Enthalpies -684.974215 Eh
Sum of electronic and thermal Free Energies -685.025485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7736 -1.0268 0.0007 1.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3388 -96.2371 -96.4521 -1.4533 0.0022 0.0045

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