GENERAL INFO

Title: 000232911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135772
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: -706.538857173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1921 3.4591 2.1077 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0807 -85.4885 -93.6196 17.6832 -3.2681 2.7259

JOB |

Energies

Energy Value Units
SCF Done: -706.538855164 Eh
Zero-point correction 0.221107 Eh
Thermal correction to Energy 0.235486 Eh
Thermal correction to Enthalpy 0.236430 Eh
Thermal correction to Gibbs Free Energy 0.175966 Eh
Sum of electronic and zero-point Energies -706.317749 Eh
Sum of electronic and thermal Energies -706.303369 Eh
Sum of electronic and thermal Enthalpies -706.302425 Eh
Sum of electronic and thermal Free Energies -706.362889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1968 3.3862 2.2203 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9397 -85.6734 -93.5744 17.9037 -2.6362 2.9024

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