GENERAL INFO

Title: 000249551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O7
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: -956.580727530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7337 0.3513 -2.0246 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9374 -112.0711 -115.0205 11.2308 2.0001 1.5525

JOB |

Energies

Energy Value Units
SCF Done: -956.580671394 Eh
Zero-point correction 0.305651 Eh
Thermal correction to Energy 0.327842 Eh
Thermal correction to Enthalpy 0.328786 Eh
Thermal correction to Gibbs Free Energy 0.251348 Eh
Sum of electronic and zero-point Energies -956.275020 Eh
Sum of electronic and thermal Energies -956.252829 Eh
Sum of electronic and thermal Enthalpies -956.251885 Eh
Sum of electronic and thermal Free Energies -956.329323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 2.0008 0.0720 2.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6031 -115.1075 -109.6466 0.7370 11.5431 -0.5381

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