GENERAL INFO

Title: 000205808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124548
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: -783.783575149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7040 -1.7694 -0.4161 5.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1693 -95.2192 -100.3197 12.8118 -4.9672 -0.8825

JOB |

Energies

Energy Value Units
SCF Done: -783.783560876 Eh
Zero-point correction 0.251994 Eh
Thermal correction to Energy 0.269756 Eh
Thermal correction to Enthalpy 0.270700 Eh
Thermal correction to Gibbs Free Energy 0.205153 Eh
Sum of electronic and zero-point Energies -783.531567 Eh
Sum of electronic and thermal Energies -783.513805 Eh
Sum of electronic and thermal Enthalpies -783.512860 Eh
Sum of electronic and thermal Free Energies -783.578408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7951 -0.5518 -1.3939 5.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3339 -90.8678 -100.2298 6.3807 1.0210 -2.0795

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