GENERAL INFO

Title: 000237550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144407
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: -706.700433686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6803 2.4455 1.2294 3.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1121 -92.4862 -79.8292 6.2269 5.0288 2.1702

JOB |

Energies

Energy Value Units
SCF Done: -706.700490900 Eh
Zero-point correction 0.237208 Eh
Thermal correction to Energy 0.251825 Eh
Thermal correction to Enthalpy 0.252770 Eh
Thermal correction to Gibbs Free Energy 0.194518 Eh
Sum of electronic and zero-point Energies -706.463283 Eh
Sum of electronic and thermal Energies -706.448665 Eh
Sum of electronic and thermal Enthalpies -706.447721 Eh
Sum of electronic and thermal Free Energies -706.505973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4391 -2.7608 -0.7893 3.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7089 -84.1301 -86.4817 10.1034 3.7315 -5.3575

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