GENERAL INFO

Title: 000029082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -760.584940983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4349 3.9279 3.4110 5.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8789 -98.7793 -96.1154 -0.0634 9.2603 1.7158

JOB |

Energies

Energy Value Units
SCF Done: -760.584944253 Eh
Zero-point correction 0.216607 Eh
Thermal correction to Energy 0.231254 Eh
Thermal correction to Enthalpy 0.232198 Eh
Thermal correction to Gibbs Free Energy 0.173312 Eh
Sum of electronic and zero-point Energies -760.368337 Eh
Sum of electronic and thermal Energies -760.353690 Eh
Sum of electronic and thermal Enthalpies -760.352746 Eh
Sum of electronic and thermal Free Energies -760.411632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3551 -3.8332 -3.5258 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7949 -99.0371 -96.0259 1.4892 -8.7390 1.3500

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