GENERAL INFO

Title: 000257695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.945366523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1501 0.4362 1.6700 2.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0540 -103.1333 -109.4490 0.7812 -6.6485 2.7311

JOB |

Energies

Energy Value Units
SCF Done: -859.945295711 Eh
Zero-point correction 0.267826 Eh
Thermal correction to Energy 0.285130 Eh
Thermal correction to Enthalpy 0.286075 Eh
Thermal correction to Gibbs Free Energy 0.220638 Eh
Sum of electronic and zero-point Energies -859.677469 Eh
Sum of electronic and thermal Energies -859.660165 Eh
Sum of electronic and thermal Enthalpies -859.659221 Eh
Sum of electronic and thermal Free Energies -859.724658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1887 1.0221 1.3286 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7774 -102.0396 -109.6529 -1.6372 -6.5018 0.1240

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