GENERAL INFO

Title: 000224984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.394720842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4764 3.1840 -0.2709 8.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2421 -82.1092 -90.4470 1.6812 -0.4020 -0.9019

JOB |

Energies

Energy Value Units
SCF Done: -706.394723237 Eh
Zero-point correction 0.220432 Eh
Thermal correction to Energy 0.235124 Eh
Thermal correction to Enthalpy 0.236069 Eh
Thermal correction to Gibbs Free Energy 0.177744 Eh
Sum of electronic and zero-point Energies -706.174292 Eh
Sum of electronic and thermal Energies -706.159599 Eh
Sum of electronic and thermal Enthalpies -706.158655 Eh
Sum of electronic and thermal Free Energies -706.216979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3411 3.4803 0.3152 8.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2400 -82.1033 -90.6136 -0.7603 1.1763 -0.4583

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