GENERAL INFO

Title: 000244149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147174
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: -783.816707827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7797 -1.1123 0.5134 1.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1412 -75.6399 -99.7563 8.1676 -2.9874 1.8713

JOB |

Energies

Energy Value Units
SCF Done: -783.816725097 Eh
Zero-point correction 0.254915 Eh
Thermal correction to Energy 0.271943 Eh
Thermal correction to Enthalpy 0.272887 Eh
Thermal correction to Gibbs Free Energy 0.209060 Eh
Sum of electronic and zero-point Energies -783.561810 Eh
Sum of electronic and thermal Energies -783.544782 Eh
Sum of electronic and thermal Enthalpies -783.543838 Eh
Sum of electronic and thermal Free Energies -783.607666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 0.8941 0.5192 1.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7696 -80.9145 -99.9189 14.9609 2.7167 -2.3240

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