GENERAL INFO

Title: 000226558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143904
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: -706.523485634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1605 -5.7085 -0.4175 5.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1998 -89.5052 -89.4388 7.5210 -0.5176 -1.8542

JOB |

Energies

Energy Value Units
SCF Done: -706.523475355 Eh
Zero-point correction 0.221714 Eh
Thermal correction to Energy 0.236747 Eh
Thermal correction to Enthalpy 0.237691 Eh
Thermal correction to Gibbs Free Energy 0.175914 Eh
Sum of electronic and zero-point Energies -706.301762 Eh
Sum of electronic and thermal Energies -706.286728 Eh
Sum of electronic and thermal Enthalpies -706.285784 Eh
Sum of electronic and thermal Free Energies -706.347562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 5.6949 0.2383 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5357 -90.8792 -89.3462 -5.9560 0.8978 -1.7077

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