GENERAL INFO

Title: 000285359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O
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: -685.199736628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5230 4.1311 0.1067 4.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5589 -84.9306 -96.2654 7.2499 -1.5247 -0.0627

JOB |

Energies

Energy Value Units
SCF Done: -685.199697099 Eh
Zero-point correction 0.198170 Eh
Thermal correction to Energy 0.209660 Eh
Thermal correction to Enthalpy 0.210604 Eh
Thermal correction to Gibbs Free Energy 0.160774 Eh
Sum of electronic and zero-point Energies -685.001527 Eh
Sum of electronic and thermal Energies -684.990037 Eh
Sum of electronic and thermal Enthalpies -684.989093 Eh
Sum of electronic and thermal Free Energies -685.038923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8367 4.3240 0.0109 4.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2137 -86.2199 -96.4031 6.0175 -0.0310 -0.0181

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