GENERAL INFO

Title: 000182764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 3 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: -815.376544650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9850 -3.2124 -0.3685 4.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1048 -98.2478 -112.9521 -9.7838 -1.2671 1.8856

JOB |

Energies

Energy Value Units
SCF Done: -815.376554494 Eh
Zero-point correction 0.202616 Eh
Thermal correction to Energy 0.216973 Eh
Thermal correction to Enthalpy 0.217917 Eh
Thermal correction to Gibbs Free Energy 0.160506 Eh
Sum of electronic and zero-point Energies -815.173939 Eh
Sum of electronic and thermal Energies -815.159582 Eh
Sum of electronic and thermal Enthalpies -815.158638 Eh
Sum of electronic and thermal Free Energies -815.216049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9138 3.2980 0.0011 4.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2219 -98.3908 -113.1906 9.6904 -0.0085 -0.0025

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