GENERAL INFO

Title: 000097211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63726
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: -685.190085257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7620 0.2839 -0.0014 2.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5864 -74.0881 -99.7738 0.1278 -0.0079 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -685.190085216 Eh
Zero-point correction 0.198494 Eh
Thermal correction to Energy 0.211109 Eh
Thermal correction to Enthalpy 0.212053 Eh
Thermal correction to Gibbs Free Energy 0.160244 Eh
Sum of electronic and zero-point Energies -684.991592 Eh
Sum of electronic and thermal Energies -684.978977 Eh
Sum of electronic and thermal Enthalpies -684.978032 Eh
Sum of electronic and thermal Free Energies -685.029842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7622 0.2824 0.0014 2.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7386 -74.1202 -99.7738 0.0415 -0.0081 0.0009

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