GENERAL INFO

Title: 000127850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66419
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: -1162.65703118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4117 -2.5345 0.2166 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3104 -139.5129 -134.3438 -4.7982 1.1377 9.4274

JOB |

Energies

Energy Value Units
SCF Done: -1162.65697989 Eh
Zero-point correction 0.313882 Eh
Thermal correction to Energy 0.335694 Eh
Thermal correction to Enthalpy 0.336639 Eh
Thermal correction to Gibbs Free Energy 0.262297 Eh
Sum of electronic and zero-point Energies -1162.343098 Eh
Sum of electronic and thermal Energies -1162.321285 Eh
Sum of electronic and thermal Enthalpies -1162.320341 Eh
Sum of electronic and thermal Free Energies -1162.394683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3102 -2.8887 -0.1490 2.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3600 -144.2977 -132.6470 -1.8727 -2.7266 7.7380

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