GENERAL INFO

Title: 000291907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181518
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: -784.958405103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5431 -2.6075 -0.3854 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5082 -101.9621 -98.3541 -3.9507 -3.0973 -2.4691

JOB |

Energies

Energy Value Units
SCF Done: -784.958391505 Eh
Zero-point correction 0.279542 Eh
Thermal correction to Energy 0.294145 Eh
Thermal correction to Enthalpy 0.295089 Eh
Thermal correction to Gibbs Free Energy 0.236910 Eh
Sum of electronic and zero-point Energies -784.678849 Eh
Sum of electronic and thermal Energies -784.664246 Eh
Sum of electronic and thermal Enthalpies -784.663302 Eh
Sum of electronic and thermal Free Energies -784.721482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8728 0.6772 2.4546 2.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1362 -97.3252 -102.2209 -1.4622 4.7998 0.3665

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