GENERAL INFO

Title: 000085122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54477
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: -609.130147792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4032 -0.7075 3.8603 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7485 -76.7389 -83.6058 6.5587 9.8828 -8.8670

JOB |

Energies

Energy Value Units
SCF Done: -609.130149301 Eh
Zero-point correction 0.185823 Eh
Thermal correction to Energy 0.197088 Eh
Thermal correction to Enthalpy 0.198033 Eh
Thermal correction to Gibbs Free Energy 0.148489 Eh
Sum of electronic and zero-point Energies -608.944327 Eh
Sum of electronic and thermal Energies -608.933061 Eh
Sum of electronic and thermal Enthalpies -608.932117 Eh
Sum of electronic and thermal Free Energies -608.981660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5326 -0.7022 3.8457 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2044 -74.9195 -84.2551 6.6774 10.5042 -7.5594

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