GENERAL INFO

Title: 000187485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 10
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: -1387.14478061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4431 -2.8123 4.5814 7.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1552 -145.4593 -144.5073 -6.0807 -9.4683 -5.9219

JOB |

Energies

Energy Value Units
SCF Done: -1387.14470336 Eh
Zero-point correction 0.318447 Eh
Thermal correction to Energy 0.343583 Eh
Thermal correction to Enthalpy 0.344527 Eh
Thermal correction to Gibbs Free Energy 0.260443 Eh
Sum of electronic and zero-point Energies -1386.826256 Eh
Sum of electronic and thermal Energies -1386.801121 Eh
Sum of electronic and thermal Enthalpies -1386.800177 Eh
Sum of electronic and thermal Free Energies -1386.884260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8704 -3.6161 -4.6613 7.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3591 -145.0695 -142.5785 0.0402 -9.8510 4.4104

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