GENERAL INFO

Title: 000134224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74563
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: -760.555146957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -0.5793 -1.5769 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3171 -107.2919 -91.3299 -10.0260 -4.6005 1.1890

JOB |

Energies

Energy Value Units
SCF Done: -760.555143104 Eh
Zero-point correction 0.216152 Eh
Thermal correction to Energy 0.230786 Eh
Thermal correction to Enthalpy 0.231731 Eh
Thermal correction to Gibbs Free Energy 0.172840 Eh
Sum of electronic and zero-point Energies -760.338991 Eh
Sum of electronic and thermal Energies -760.324357 Eh
Sum of electronic and thermal Enthalpies -760.323413 Eh
Sum of electronic and thermal Free Energies -760.382303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3232 0.5703 1.5516 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5684 -106.8844 -91.1781 10.4578 4.3527 1.5672

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