GENERAL INFO

Title: 000133378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 5
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: -743.814654044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 1.9534 2.9222 3.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2823 -76.9029 -92.4871 -4.0351 -7.3717 5.2600

JOB |

Energies

Energy Value Units
SCF Done: -743.814683030 Eh
Zero-point correction 0.233188 Eh
Thermal correction to Energy 0.249261 Eh
Thermal correction to Enthalpy 0.250205 Eh
Thermal correction to Gibbs Free Energy 0.189333 Eh
Sum of electronic and zero-point Energies -743.581496 Eh
Sum of electronic and thermal Energies -743.565422 Eh
Sum of electronic and thermal Enthalpies -743.564478 Eh
Sum of electronic and thermal Free Energies -743.625350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1240 1.8990 2.7911 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3397 -75.6328 -92.9948 0.7833 -5.4745 5.7844

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