GENERAL INFO

Title: 000155513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1015.13471787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5817 0.2099 -1.2560 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0638 -89.0878 -123.2878 16.4299 1.9579 1.3959

JOB |

Energies

Energy Value Units
SCF Done: -1015.13456875 Eh
Zero-point correction 0.361872 Eh
Thermal correction to Energy 0.384191 Eh
Thermal correction to Enthalpy 0.385135 Eh
Thermal correction to Gibbs Free Energy 0.310268 Eh
Sum of electronic and zero-point Energies -1014.772697 Eh
Sum of electronic and thermal Energies -1014.750378 Eh
Sum of electronic and thermal Enthalpies -1014.749434 Eh
Sum of electronic and thermal Free Energies -1014.824301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9851 -0.2041 -0.1263 1.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7376 -93.7979 -123.5549 10.1276 -1.9377 -1.7704

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