GENERAL INFO

Title: 000095513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -723.469647573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1347 1.2414 0.4210 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5143 -84.8185 -91.7011 5.6512 7.5141 -3.1279

JOB |

Energies

Energy Value Units
SCF Done: -723.469601191 Eh
Zero-point correction 0.217795 Eh
Thermal correction to Energy 0.231666 Eh
Thermal correction to Enthalpy 0.232610 Eh
Thermal correction to Gibbs Free Energy 0.175386 Eh
Sum of electronic and zero-point Energies -723.251806 Eh
Sum of electronic and thermal Energies -723.237935 Eh
Sum of electronic and thermal Enthalpies -723.236991 Eh
Sum of electronic and thermal Free Energies -723.294215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1001 -1.1689 0.7063 2.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0053 -84.2121 -93.5187 5.0978 -6.0106 3.4678

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