GENERAL INFO

Title: 000296027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186561
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: -706.505458529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8257 2.4258 -1.2266 7.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2724 -82.9711 -90.4187 -3.5146 -4.3728 -2.8268

JOB |

Energies

Energy Value Units
SCF Done: -706.505436415 Eh
Zero-point correction 0.219757 Eh
Thermal correction to Energy 0.235017 Eh
Thermal correction to Enthalpy 0.235961 Eh
Thermal correction to Gibbs Free Energy 0.175800 Eh
Sum of electronic and zero-point Energies -706.285680 Eh
Sum of electronic and thermal Energies -706.270419 Eh
Sum of electronic and thermal Enthalpies -706.269475 Eh
Sum of electronic and thermal Free Energies -706.329636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1153 -3.9420 1.0219 7.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1637 -84.0769 -90.7373 2.3035 2.8080 -3.7228

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