GENERAL INFO

Title: 000275279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO5
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: -1125.54259930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 -0.3492 -5.2450 5.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9609 -137.7672 -138.1876 1.8864 4.9952 0.9219

JOB |

Energies

Energy Value Units
SCF Done: -1125.54259146 Eh
Zero-point correction 0.312881 Eh
Thermal correction to Energy 0.335883 Eh
Thermal correction to Enthalpy 0.336827 Eh
Thermal correction to Gibbs Free Energy 0.258093 Eh
Sum of electronic and zero-point Energies -1125.229710 Eh
Sum of electronic and thermal Energies -1125.206708 Eh
Sum of electronic and thermal Enthalpies -1125.205764 Eh
Sum of electronic and thermal Free Energies -1125.284499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 -4.9817 1.6562 5.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3934 -137.1218 -137.2033 5.7482 -3.6599 -1.1401

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