GENERAL INFO

Title: 000250085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157920
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: -706.508939533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3341 2.7278 -1.3305 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8260 -74.4484 -86.0961 -4.8108 2.6695 3.0699

JOB |

Energies

Energy Value Units
SCF Done: -706.508945004 Eh
Zero-point correction 0.219955 Eh
Thermal correction to Energy 0.235510 Eh
Thermal correction to Enthalpy 0.236455 Eh
Thermal correction to Gibbs Free Energy 0.175550 Eh
Sum of electronic and zero-point Energies -706.288990 Eh
Sum of electronic and thermal Energies -706.273435 Eh
Sum of electronic and thermal Enthalpies -706.272490 Eh
Sum of electronic and thermal Free Energies -706.333395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1390 0.1788 -1.0533 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2787 -93.5067 -85.2687 14.2265 -2.6208 -0.5814

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