GENERAL INFO

Title: 000236245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136548
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: -784.990024717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0991 -3.3343 -2.2439 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3228 -118.6026 -95.8535 9.5119 4.6149 -7.6696

JOB |

Energies

Energy Value Units
SCF Done: -784.989987193 Eh
Zero-point correction 0.281349 Eh
Thermal correction to Energy 0.296916 Eh
Thermal correction to Enthalpy 0.297861 Eh
Thermal correction to Gibbs Free Energy 0.237357 Eh
Sum of electronic and zero-point Energies -784.708639 Eh
Sum of electronic and thermal Energies -784.693071 Eh
Sum of electronic and thermal Enthalpies -784.692127 Eh
Sum of electronic and thermal Free Energies -784.752630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 -3.9481 -0.7427 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4422 -118.6096 -94.5076 12.3867 1.8583 -0.0573

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