GENERAL INFO

Title: 000230369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140863
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: -784.990252780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6319 1.1307 1.1889 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4799 -92.1432 -101.2471 10.2491 7.2700 2.2998

JOB |

Energies

Energy Value Units
SCF Done: -784.990275665 Eh
Zero-point correction 0.276111 Eh
Thermal correction to Energy 0.294291 Eh
Thermal correction to Enthalpy 0.295235 Eh
Thermal correction to Gibbs Free Energy 0.228052 Eh
Sum of electronic and zero-point Energies -784.714164 Eh
Sum of electronic and thermal Energies -784.695985 Eh
Sum of electronic and thermal Enthalpies -784.695041 Eh
Sum of electronic and thermal Free Energies -784.762223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6126 1.2637 -1.1279 4.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7015 -91.4780 -101.6418 -10.7808 6.6582 -2.1135

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