GENERAL INFO

Title: 000052778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33728
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: -684.222271861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0117 4.6539 -0.9838 8.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0527 -82.0835 -85.9745 7.8026 9.2422 2.4368

JOB |

Energies

Energy Value Units
SCF Done: -684.222244000 Eh
Zero-point correction 0.189249 Eh
Thermal correction to Energy 0.202162 Eh
Thermal correction to Enthalpy 0.203106 Eh
Thermal correction to Gibbs Free Energy 0.146909 Eh
Sum of electronic and zero-point Energies -684.032995 Eh
Sum of electronic and thermal Energies -684.020082 Eh
Sum of electronic and thermal Enthalpies -684.019138 Eh
Sum of electronic and thermal Free Energies -684.075335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0340 -4.2272 2.1078 8.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4042 -81.4650 -87.0133 -9.6530 -7.2522 1.3401

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