GENERAL INFO

Title: 000079448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -609.124332435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 6.0518 0.0107 6.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2688 -79.0406 -85.3509 -12.8161 -0.0516 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -609.124339534 Eh
Zero-point correction 0.186113 Eh
Thermal correction to Energy 0.197046 Eh
Thermal correction to Enthalpy 0.197990 Eh
Thermal correction to Gibbs Free Energy 0.148708 Eh
Sum of electronic and zero-point Energies -608.938226 Eh
Sum of electronic and thermal Energies -608.927293 Eh
Sum of electronic and thermal Enthalpies -608.926349 Eh
Sum of electronic and thermal Free Energies -608.975632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1748 -6.0497 0.0119 6.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8926 -79.7639 -85.3512 -11.8131 0.0560 0.0068

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