GENERAL INFO

Title: 000133093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68535
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: -798.605701266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9326 0.1802 0.2722 7.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3306 -95.1245 -97.6240 0.7991 0.5080 5.3194

JOB |

Energies

Energy Value Units
SCF Done: -798.605694164 Eh
Zero-point correction 0.220464 Eh
Thermal correction to Energy 0.236590 Eh
Thermal correction to Enthalpy 0.237534 Eh
Thermal correction to Gibbs Free Energy 0.176849 Eh
Sum of electronic and zero-point Energies -798.385231 Eh
Sum of electronic and thermal Energies -798.369104 Eh
Sum of electronic and thermal Enthalpies -798.368160 Eh
Sum of electronic and thermal Free Energies -798.428845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9297 -0.0929 0.3770 7.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0354 -95.8126 -96.9544 0.4852 -1.0961 -5.4363

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