GENERAL INFO

Title: 000264130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163341
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: -783.776465646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9890 -4.5496 -1.2962 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1359 -102.6315 -97.8113 14.1980 12.0980 5.4563

JOB |

Energies

Energy Value Units
SCF Done: -783.776459893 Eh
Zero-point correction 0.255725 Eh
Thermal correction to Energy 0.272340 Eh
Thermal correction to Enthalpy 0.273284 Eh
Thermal correction to Gibbs Free Energy 0.209808 Eh
Sum of electronic and zero-point Energies -783.520735 Eh
Sum of electronic and thermal Energies -783.504120 Eh
Sum of electronic and thermal Enthalpies -783.503176 Eh
Sum of electronic and thermal Free Energies -783.566652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3821 -5.0189 0.6698 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3473 -99.1876 -103.1478 13.5139 3.5548 1.8989

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