GENERAL INFO

Title: 000260025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO3
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: -975.252597288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4178 -0.2868 2.4944 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5794 -128.4033 -129.9588 -2.2488 -3.1225 2.1623

JOB |

Energies

Energy Value Units
SCF Done: -975.252630898 Eh
Zero-point correction 0.307245 Eh
Thermal correction to Energy 0.326916 Eh
Thermal correction to Enthalpy 0.327860 Eh
Thermal correction to Gibbs Free Energy 0.256660 Eh
Sum of electronic and zero-point Energies -974.945386 Eh
Sum of electronic and thermal Energies -974.925715 Eh
Sum of electronic and thermal Enthalpies -974.924771 Eh
Sum of electronic and thermal Free Energies -974.995971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2460 0.7656 2.5529 3.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9113 -128.5050 -128.5491 4.0182 5.4355 -1.5914

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