GENERAL INFO

Title: 000206055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124354
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: -783.788916547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5947 0.3268 0.2350 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9892 -98.9315 -91.8360 -4.8055 2.4850 3.5346

JOB |

Energies

Energy Value Units
SCF Done: -783.788872717 Eh
Zero-point correction 0.254250 Eh
Thermal correction to Energy 0.271213 Eh
Thermal correction to Enthalpy 0.272157 Eh
Thermal correction to Gibbs Free Energy 0.206801 Eh
Sum of electronic and zero-point Energies -783.534623 Eh
Sum of electronic and thermal Energies -783.517659 Eh
Sum of electronic and thermal Enthalpies -783.516715 Eh
Sum of electronic and thermal Free Energies -783.582071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 0.1997 0.3709 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1280 -99.6108 -90.7530 -5.2519 1.4058 1.8480

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