GENERAL INFO

Title: 000002947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2224
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: -684.239640086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9083 3.4830 0.2133 10.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9029 -72.8671 -87.8169 13.5112 -0.7777 -0.1588

JOB |

Energies

Energy Value Units
SCF Done: -684.239614170 Eh
Zero-point correction 0.192367 Eh
Thermal correction to Energy 0.204572 Eh
Thermal correction to Enthalpy 0.205516 Eh
Thermal correction to Gibbs Free Energy 0.154193 Eh
Sum of electronic and zero-point Energies -684.047247 Eh
Sum of electronic and thermal Energies -684.035042 Eh
Sum of electronic and thermal Enthalpies -684.034098 Eh
Sum of electronic and thermal Free Energies -684.085422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6771 4.0825 0.2065 10.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8237 -74.3127 -87.8170 14.9918 -0.7746 -0.1470

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