GENERAL INFO

Title: 000110503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 5
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: -1087.40678306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9888 0.7707 -0.6907 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1911 -121.6531 -135.1327 20.6550 17.4457 -1.0231

JOB |

Energies

Energy Value Units
SCF Done: -1087.40680960 Eh
Zero-point correction 0.306633 Eh
Thermal correction to Energy 0.328842 Eh
Thermal correction to Enthalpy 0.329787 Eh
Thermal correction to Gibbs Free Energy 0.252801 Eh
Sum of electronic and zero-point Energies -1087.100176 Eh
Sum of electronic and thermal Energies -1087.077967 Eh
Sum of electronic and thermal Enthalpies -1087.077023 Eh
Sum of electronic and thermal Free Energies -1087.154008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8802 -1.1087 0.9594 5.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7656 -128.4621 -133.9468 -25.7017 -9.5800 -4.5783

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