GENERAL INFO

Title: 000223243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -785.041116514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0654 -2.4123 0.0740 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6694 -97.8154 -105.2334 -20.4335 -11.1052 -0.6311

JOB |

Energies

Energy Value Units
SCF Done: -785.041089813 Eh
Zero-point correction 0.275788 Eh
Thermal correction to Energy 0.293405 Eh
Thermal correction to Enthalpy 0.294350 Eh
Thermal correction to Gibbs Free Energy 0.229493 Eh
Sum of electronic and zero-point Energies -784.765302 Eh
Sum of electronic and thermal Energies -784.747684 Eh
Sum of electronic and thermal Enthalpies -784.746740 Eh
Sum of electronic and thermal Free Energies -784.811596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1575 2.1869 0.9143 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7890 -100.8982 -104.1907 -22.4755 3.3909 2.4288

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