GENERAL INFO

Title: 000244829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO7
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: -856.070793643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1900 -1.9322 -2.1797 4.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8447 -87.7331 -94.1100 -8.9991 5.2740 4.0379

JOB |

Energies

Energy Value Units
SCF Done: -856.070778703 Eh
Zero-point correction 0.239478 Eh
Thermal correction to Energy 0.255105 Eh
Thermal correction to Enthalpy 0.256049 Eh
Thermal correction to Gibbs Free Energy 0.196690 Eh
Sum of electronic and zero-point Energies -855.831301 Eh
Sum of electronic and thermal Energies -855.815674 Eh
Sum of electronic and thermal Enthalpies -855.814730 Eh
Sum of electronic and thermal Free Energies -855.874088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9538 2.7552 1.5305 4.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9916 -91.1508 -87.9987 2.8686 -9.7601 4.8420

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