GENERAL INFO

Title: 000195194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 7
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: -1011.83750538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3020 -1.7848 -0.6628 6.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8424 -108.7457 -127.1317 -4.3277 5.5403 -4.7986

JOB |

Energies

Energy Value Units
SCF Done: -1011.83745749 Eh
Zero-point correction 0.326451 Eh
Thermal correction to Energy 0.348512 Eh
Thermal correction to Enthalpy 0.349456 Eh
Thermal correction to Gibbs Free Energy 0.273607 Eh
Sum of electronic and zero-point Energies -1011.511006 Eh
Sum of electronic and thermal Energies -1011.488946 Eh
Sum of electronic and thermal Enthalpies -1011.488002 Eh
Sum of electronic and thermal Free Energies -1011.563851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2692 1.9871 -0.2996 6.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9877 -110.9372 -125.7074 -4.2641 -6.3270 6.7888

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