GENERAL INFO

Title: 000180130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1067.60795330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6994 -2.3134 -0.0768 9.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6316 -128.5161 -136.4821 5.7338 -0.3241 -2.3296

JOB |

Energies

Energy Value Units
SCF Done: -1067.60802085 Eh
Zero-point correction 0.319628 Eh
Thermal correction to Energy 0.341463 Eh
Thermal correction to Enthalpy 0.342407 Eh
Thermal correction to Gibbs Free Energy 0.266474 Eh
Sum of electronic and zero-point Energies -1067.288393 Eh
Sum of electronic and thermal Energies -1067.266558 Eh
Sum of electronic and thermal Enthalpies -1067.265614 Eh
Sum of electronic and thermal Free Energies -1067.341546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6243 2.5429 -0.5896 9.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9478 -127.2891 -137.1975 4.2512 -1.5452 -0.3141

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