GENERAL INFO

Title: 000247324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO6
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: -779.688936378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 0.4332 1.0134 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4121 -77.9837 -99.7544 5.9485 -0.0853 -1.2048

JOB |

Energies

Energy Value Units
SCF Done: -779.688901879 Eh
Zero-point correction 0.211670 Eh
Thermal correction to Energy 0.226412 Eh
Thermal correction to Enthalpy 0.227356 Eh
Thermal correction to Gibbs Free Energy 0.170284 Eh
Sum of electronic and zero-point Energies -779.477232 Eh
Sum of electronic and thermal Energies -779.462490 Eh
Sum of electronic and thermal Enthalpies -779.461546 Eh
Sum of electronic and thermal Free Energies -779.518618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1062 0.7700 0.4453 2.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3857 -89.1843 -89.3478 4.2202 -5.0590 -10.6300

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