GENERAL INFO

Title: 000138604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71962
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: -760.619976335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4023 -0.5753 0.2582 0.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4476 -109.4653 -95.0387 10.0755 -4.8670 -10.8710

JOB |

Energies

Energy Value Units
SCF Done: -760.619935620 Eh
Zero-point correction 0.218115 Eh
Thermal correction to Energy 0.232430 Eh
Thermal correction to Enthalpy 0.233374 Eh
Thermal correction to Gibbs Free Energy 0.174568 Eh
Sum of electronic and zero-point Energies -760.401820 Eh
Sum of electronic and thermal Energies -760.387506 Eh
Sum of electronic and thermal Enthalpies -760.386562 Eh
Sum of electronic and thermal Free Energies -760.445368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3974 0.4803 0.4134 0.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7615 -114.3454 -89.9320 6.6464 8.1907 6.4339

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