GENERAL INFO

Title: 000103226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83799
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: -668.670754984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -3.8582 0.8841 3.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5547 -86.2614 -74.7387 -0.0214 -0.0273 2.5567

JOB |

Energies

Energy Value Units
SCF Done: -668.670753295 Eh
Zero-point correction 0.228523 Eh
Thermal correction to Energy 0.244988 Eh
Thermal correction to Enthalpy 0.245932 Eh
Thermal correction to Gibbs Free Energy 0.179323 Eh
Sum of electronic and zero-point Energies -668.442230 Eh
Sum of electronic and thermal Energies -668.425766 Eh
Sum of electronic and thermal Enthalpies -668.424821 Eh
Sum of electronic and thermal Free Energies -668.491430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -3.8985 -0.6852 3.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5547 -86.7410 -74.5107 0.0138 -0.0275 -1.9855

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