GENERAL INFO

Title: 000225940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO6
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: -896.284025445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0499 0.2150 -3.3243 3.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1108 -96.2627 -110.4815 -1.3053 -0.7170 -0.4407

JOB |

Energies

Energy Value Units
SCF Done: -896.283918515 Eh
Zero-point correction 0.270308 Eh
Thermal correction to Energy 0.289864 Eh
Thermal correction to Enthalpy 0.290808 Eh
Thermal correction to Gibbs Free Energy 0.219732 Eh
Sum of electronic and zero-point Energies -896.013610 Eh
Sum of electronic and thermal Energies -895.994054 Eh
Sum of electronic and thermal Enthalpies -895.993110 Eh
Sum of electronic and thermal Free Energies -896.064186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0731 -1.3947 3.0170 3.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9486 -97.4745 -108.4577 0.6776 0.9884 3.7550

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