GENERAL INFO

Title: 000250249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157621
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: -784.991707077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 3.1635 1.4727 3.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0254 -110.5778 -98.8328 2.7649 -4.5436 0.3123

JOB |

Energies

Energy Value Units
SCF Done: -784.991707721 Eh
Zero-point correction 0.278506 Eh
Thermal correction to Energy 0.295238 Eh
Thermal correction to Enthalpy 0.296182 Eh
Thermal correction to Gibbs Free Energy 0.232298 Eh
Sum of electronic and zero-point Energies -784.713201 Eh
Sum of electronic and thermal Energies -784.696470 Eh
Sum of electronic and thermal Enthalpies -784.695526 Eh
Sum of electronic and thermal Free Energies -784.759410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4132 3.3040 -0.3776 3.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9348 -106.4576 -99.9333 -5.0256 -6.1493 -2.8429

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