GENERAL INFO

Title: 000237559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO3
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: -555.382570392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4736 -1.2505 -0.2331 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7350 -67.2866 -66.6132 -3.9408 -0.2207 5.4149

JOB |

Energies

Energy Value Units
SCF Done: -555.382600311 Eh
Zero-point correction 0.219133 Eh
Thermal correction to Energy 0.232750 Eh
Thermal correction to Enthalpy 0.233695 Eh
Thermal correction to Gibbs Free Energy 0.176832 Eh
Sum of electronic and zero-point Energies -555.163467 Eh
Sum of electronic and thermal Energies -555.149850 Eh
Sum of electronic and thermal Enthalpies -555.148906 Eh
Sum of electronic and thermal Free Energies -555.205768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4755 1.2625 0.0603 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9062 -65.4873 -68.3729 3.9958 -0.1695 5.1818

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