GENERAL INFO

Title: 000280919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176242
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: -706.734348688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 -0.3475 -2.7528 2.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5110 -80.6605 -86.0909 -2.6012 2.2878 5.4332

JOB |

Energies

Energy Value Units
SCF Done: -706.734336745 Eh
Zero-point correction 0.233937 Eh
Thermal correction to Energy 0.250324 Eh
Thermal correction to Enthalpy 0.251269 Eh
Thermal correction to Gibbs Free Energy 0.188605 Eh
Sum of electronic and zero-point Energies -706.500400 Eh
Sum of electronic and thermal Energies -706.484012 Eh
Sum of electronic and thermal Enthalpies -706.483068 Eh
Sum of electronic and thermal Free Energies -706.545731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4461 -0.6758 2.6817 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3996 -78.4903 -87.6465 1.5624 3.0068 -4.0276

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