GENERAL INFO

Title: 000231877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO4
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: -706.732412643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4894 -0.6764 -2.8204 2.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8813 -76.4936 -87.0573 -3.0170 -4.6914 0.1707

JOB |

Energies

Energy Value Units
SCF Done: -706.732398388 Eh
Zero-point correction 0.234353 Eh
Thermal correction to Energy 0.250641 Eh
Thermal correction to Enthalpy 0.251585 Eh
Thermal correction to Gibbs Free Energy 0.188653 Eh
Sum of electronic and zero-point Energies -706.498045 Eh
Sum of electronic and thermal Energies -706.481758 Eh
Sum of electronic and thermal Enthalpies -706.480813 Eh
Sum of electronic and thermal Free Energies -706.543745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4377 -0.2386 2.8988 2.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4504 -77.0124 -86.9416 2.4346 -4.8251 -1.5617

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