GENERAL INFO

Title: 000180506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 6
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: -1162.57363413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4969 -2.2104 -1.7289 7.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3671 -144.5893 -147.4327 20.3593 -10.9670 3.6727

JOB |

Energies

Energy Value Units
SCF Done: -1162.57360404 Eh
Zero-point correction 0.309597 Eh
Thermal correction to Energy 0.332941 Eh
Thermal correction to Enthalpy 0.333885 Eh
Thermal correction to Gibbs Free Energy 0.250306 Eh
Sum of electronic and zero-point Energies -1162.264007 Eh
Sum of electronic and thermal Energies -1162.240663 Eh
Sum of electronic and thermal Enthalpies -1162.239719 Eh
Sum of electronic and thermal Free Energies -1162.323298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2871 1.6424 2.8035 7.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8719 -145.7651 -143.9705 -21.0332 4.0372 4.9236

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