GENERAL INFO

Title: 000044343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 2
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: -684.203910596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 3.2136 3.0927 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9772 -84.1594 -86.9381 -0.4442 9.8730 -2.4269

JOB |

Energies

Energy Value Units
SCF Done: -684.203929894 Eh
Zero-point correction 0.188172 Eh
Thermal correction to Energy 0.201259 Eh
Thermal correction to Enthalpy 0.202203 Eh
Thermal correction to Gibbs Free Energy 0.148340 Eh
Sum of electronic and zero-point Energies -684.015758 Eh
Sum of electronic and thermal Energies -684.002671 Eh
Sum of electronic and thermal Enthalpies -684.001727 Eh
Sum of electronic and thermal Free Energies -684.055590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0831 -3.1140 3.1402 4.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3459 -84.3366 -87.1092 -1.1853 -9.2737 3.1174

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