GENERAL INFO

Title: 000000384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 4
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: -668.687719712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3977 -0.8216 0.2279 0.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2589 -82.5887 -75.6308 -1.7268 -0.9283 -6.0626

JOB |

Energies

Energy Value Units
SCF Done: -668.687729842 Eh
Zero-point correction 0.229130 Eh
Thermal correction to Energy 0.244640 Eh
Thermal correction to Enthalpy 0.245585 Eh
Thermal correction to Gibbs Free Energy 0.184429 Eh
Sum of electronic and zero-point Energies -668.458600 Eh
Sum of electronic and thermal Energies -668.443089 Eh
Sum of electronic and thermal Enthalpies -668.442145 Eh
Sum of electronic and thermal Free Energies -668.503301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3656 0.8242 -0.2676 0.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1784 -83.1784 -75.1470 1.4127 0.7742 -5.7347

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