GENERAL INFO

Title: 000198624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3
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: -798.535040343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0169 -3.1714 0.2642 3.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8028 -113.5659 -99.7573 -17.4555 1.2880 -1.2519

JOB |

Energies

Energy Value Units
SCF Done: -798.534996521 Eh
Zero-point correction 0.221643 Eh
Thermal correction to Energy 0.236515 Eh
Thermal correction to Enthalpy 0.237459 Eh
Thermal correction to Gibbs Free Energy 0.178401 Eh
Sum of electronic and zero-point Energies -798.313353 Eh
Sum of electronic and thermal Energies -798.298481 Eh
Sum of electronic and thermal Enthalpies -798.297537 Eh
Sum of electronic and thermal Free Energies -798.356596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 -3.0979 0.1051 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7504 -110.2751 -99.9006 -19.2592 0.4007 -2.0627

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