GENERAL INFO

Title: 000223661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO4
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: -667.397981966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8202 -2.0272 1.4888 4.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4173 -98.2558 -78.6795 11.6351 -1.7199 5.6956

JOB |

Energies

Energy Value Units
SCF Done: -667.397912539 Eh
Zero-point correction 0.208041 Eh
Thermal correction to Energy 0.221303 Eh
Thermal correction to Enthalpy 0.222247 Eh
Thermal correction to Gibbs Free Energy 0.167704 Eh
Sum of electronic and zero-point Energies -667.189872 Eh
Sum of electronic and thermal Energies -667.176609 Eh
Sum of electronic and thermal Enthalpies -667.175665 Eh
Sum of electronic and thermal Free Energies -667.230208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1819 4.0428 -1.7851 4.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8508 -78.9827 -78.2807 -10.6919 3.4861 2.6300

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