GENERAL INFO

Title: 000135911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70064
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: -1067.68461995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0396 2.4160 -0.8270 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5103 -135.0715 -134.5288 -21.6505 17.2612 1.8760

JOB |

Energies

Energy Value Units
SCF Done: -1067.68460415 Eh
Zero-point correction 0.320212 Eh
Thermal correction to Energy 0.343040 Eh
Thermal correction to Enthalpy 0.343984 Eh
Thermal correction to Gibbs Free Energy 0.262046 Eh
Sum of electronic and zero-point Energies -1067.364392 Eh
Sum of electronic and thermal Energies -1067.341564 Eh
Sum of electronic and thermal Enthalpies -1067.340620 Eh
Sum of electronic and thermal Free Energies -1067.422558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1210 1.2333 -2.1973 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4297 -132.5755 -139.2693 -4.5049 25.6235 -0.2102

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