GENERAL INFO

Title: 000286606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.838745727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1151 -0.8765 -3.8196 5.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1770 -104.4540 -95.9409 19.2011 11.0318 -2.1717

JOB |

Energies

Energy Value Units
SCF Done: -783.838758587 Eh
Zero-point correction 0.259143 Eh
Thermal correction to Energy 0.274239 Eh
Thermal correction to Enthalpy 0.275183 Eh
Thermal correction to Gibbs Free Energy 0.215012 Eh
Sum of electronic and zero-point Energies -783.579616 Eh
Sum of electronic and thermal Energies -783.564520 Eh
Sum of electronic and thermal Enthalpies -783.563575 Eh
Sum of electronic and thermal Free Energies -783.623746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1037 -1.7212 3.5300 5.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2915 -98.9767 -101.3529 -8.2570 -20.0764 -4.4755

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