GENERAL INFO

Title: 000227950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.961331572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 0.3514 2.2617 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0411 -92.1988 -116.1297 0.0113 -5.7427 -3.6414

JOB |

Energies

Energy Value Units
SCF Done: -859.961309542 Eh
Zero-point correction 0.267853 Eh
Thermal correction to Energy 0.285374 Eh
Thermal correction to Enthalpy 0.286318 Eh
Thermal correction to Gibbs Free Energy 0.219729 Eh
Sum of electronic and zero-point Energies -859.693456 Eh
Sum of electronic and thermal Energies -859.675936 Eh
Sum of electronic and thermal Enthalpies -859.674991 Eh
Sum of electronic and thermal Free Energies -859.741580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0317 -0.2732 -2.1891 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4402 -92.6037 -116.7520 1.4571 3.9420 -4.9354

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