GENERAL INFO

Title: 000126307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65506
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: -760.545174053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7814 -5.3641 1.8413 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9508 -98.0223 -94.0259 -21.9046 -4.7924 3.0096

JOB |

Energies

Energy Value Units
SCF Done: -760.545179123 Eh
Zero-point correction 0.213900 Eh
Thermal correction to Energy 0.229314 Eh
Thermal correction to Enthalpy 0.230258 Eh
Thermal correction to Gibbs Free Energy 0.171824 Eh
Sum of electronic and zero-point Energies -760.331279 Eh
Sum of electronic and thermal Energies -760.315865 Eh
Sum of electronic and thermal Enthalpies -760.314921 Eh
Sum of electronic and thermal Free Energies -760.373355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8905 -5.3719 1.7044 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9549 -99.7171 -93.9390 -20.6426 -5.2210 2.3901

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