GENERAL INFO

Title: 000251176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO7
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: -1123.56959059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6549 -2.3321 0.0332 5.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5186 -130.7588 -136.4696 12.3387 2.5329 1.3022

JOB |

Energies

Energy Value Units
SCF Done: -1123.56950528 Eh
Zero-point correction 0.300335 Eh
Thermal correction to Energy 0.321282 Eh
Thermal correction to Enthalpy 0.322227 Eh
Thermal correction to Gibbs Free Energy 0.247612 Eh
Sum of electronic and zero-point Energies -1123.269171 Eh
Sum of electronic and thermal Energies -1123.248223 Eh
Sum of electronic and thermal Enthalpies -1123.247279 Eh
Sum of electronic and thermal Free Energies -1123.321893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6248 -2.3691 0.3288 5.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8943 -130.6410 -136.7349 11.8433 0.7100 0.4625

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