GENERAL INFO

Title: 000293290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190681
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: -859.945521115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5557 1.8295 0.3174 3.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4746 -100.3837 -109.8991 2.3682 0.6483 2.4937

JOB |

Energies

Energy Value Units
SCF Done: -859.945581748 Eh
Zero-point correction 0.269153 Eh
Thermal correction to Energy 0.285981 Eh
Thermal correction to Enthalpy 0.286926 Eh
Thermal correction to Gibbs Free Energy 0.222091 Eh
Sum of electronic and zero-point Energies -859.676429 Eh
Sum of electronic and thermal Energies -859.659600 Eh
Sum of electronic and thermal Enthalpies -859.658656 Eh
Sum of electronic and thermal Free Energies -859.723490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5329 1.8880 -0.0197 3.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1779 -99.6985 -110.4803 2.5116 0.1626 0.5624

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