GENERAL INFO

Title: 000222719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132431
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: -859.916708658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0627 5.7927 -0.9238 6.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1660 -108.4421 -107.7978 0.7417 -3.1625 -2.4228

JOB |

Energies

Energy Value Units
SCF Done: -859.916711996 Eh
Zero-point correction 0.267690 Eh
Thermal correction to Energy 0.284836 Eh
Thermal correction to Enthalpy 0.285780 Eh
Thermal correction to Gibbs Free Energy 0.220726 Eh
Sum of electronic and zero-point Energies -859.649022 Eh
Sum of electronic and thermal Energies -859.631876 Eh
Sum of electronic and thermal Enthalpies -859.630932 Eh
Sum of electronic and thermal Free Energies -859.695986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1939 -5.7064 -1.1341 6.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6353 -107.6384 -107.7322 0.3121 2.9316 1.8830

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