GENERAL INFO

Title: 000014352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -722.223603931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7367 4.5736 0.0022 4.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3080 -103.6651 -86.4838 -8.8264 0.0078 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -722.223651821 Eh
Zero-point correction 0.194879 Eh
Thermal correction to Energy 0.206761 Eh
Thermal correction to Enthalpy 0.207706 Eh
Thermal correction to Gibbs Free Energy 0.156691 Eh
Sum of electronic and zero-point Energies -722.028772 Eh
Sum of electronic and thermal Energies -722.016890 Eh
Sum of electronic and thermal Enthalpies -722.015946 Eh
Sum of electronic and thermal Free Energies -722.066960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9561 -4.4844 0.0066 4.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3104 -102.1530 -86.4850 -10.7714 0.0031 0.0550

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