GENERAL INFO

Title: 000196512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 8
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: -1236.79376765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7870 -1.1596 -1.5916 2.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4514 -137.7556 -132.5968 -0.5399 -2.0877 -9.9669

JOB |

Energies

Energy Value Units
SCF Done: -1236.79371045 Eh
Zero-point correction 0.310238 Eh
Thermal correction to Energy 0.333074 Eh
Thermal correction to Enthalpy 0.334018 Eh
Thermal correction to Gibbs Free Energy 0.257138 Eh
Sum of electronic and zero-point Energies -1236.483472 Eh
Sum of electronic and thermal Energies -1236.460637 Eh
Sum of electronic and thermal Enthalpies -1236.459693 Eh
Sum of electronic and thermal Free Energies -1236.536572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7489 -0.0176 -1.9840 2.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9532 -126.4860 -143.6587 1.3624 1.9107 5.8906

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