GENERAL INFO

Title: 000229691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154205
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: -706.760930932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0421 2.5806 -1.5107 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4502 -96.0878 -75.8923 8.7313 -0.6024 6.4134

JOB |

Energies

Energy Value Units
SCF Done: -706.760881834 Eh
Zero-point correction 0.234105 Eh
Thermal correction to Energy 0.250547 Eh
Thermal correction to Enthalpy 0.251492 Eh
Thermal correction to Gibbs Free Energy 0.188925 Eh
Sum of electronic and zero-point Energies -706.526777 Eh
Sum of electronic and thermal Energies -706.510334 Eh
Sum of electronic and thermal Enthalpies -706.509390 Eh
Sum of electronic and thermal Free Energies -706.571957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4546 -1.9202 0.9644 5.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5805 -93.9995 -73.9989 -10.3569 -1.3291 -0.5800

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