GENERAL INFO

Title: 000258039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO3
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: -938.413004955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9767 3.6217 4.5059 6.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3262 -116.3770 -117.9423 -10.5447 -6.9871 1.9728

JOB |

Energies

Energy Value Units
SCF Done: -938.413034147 Eh
Zero-point correction 0.322516 Eh
Thermal correction to Energy 0.343244 Eh
Thermal correction to Enthalpy 0.344188 Eh
Thermal correction to Gibbs Free Energy 0.270485 Eh
Sum of electronic and zero-point Energies -938.090519 Eh
Sum of electronic and thermal Energies -938.069790 Eh
Sum of electronic and thermal Enthalpies -938.068846 Eh
Sum of electronic and thermal Free Energies -938.142549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0448 3.3824 -4.6441 6.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7341 -116.0598 -117.1873 10.5177 -7.0875 -2.4063

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