GENERAL INFO

Title: 000251283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155156
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: -706.453919919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4750 -2.4769 0.3613 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4368 -88.7588 -89.3090 -3.5984 -2.2168 -1.9112

JOB |

Energies

Energy Value Units
SCF Done: -706.453913883 Eh
Zero-point correction 0.223248 Eh
Thermal correction to Energy 0.236744 Eh
Thermal correction to Enthalpy 0.237688 Eh
Thermal correction to Gibbs Free Energy 0.181171 Eh
Sum of electronic and zero-point Energies -706.230666 Eh
Sum of electronic and thermal Energies -706.217170 Eh
Sum of electronic and thermal Enthalpies -706.216226 Eh
Sum of electronic and thermal Free Energies -706.272743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4514 -2.5246 0.0787 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7605 -88.4155 -89.7916 -3.6742 -2.3923 -1.9353

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