GENERAL INFO

Title: 000239022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4
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: -861.236014194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2778 -3.0495 0.0605 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1955 -108.7754 -109.4828 -4.8365 -6.5946 -3.9266

JOB |

Energies

Energy Value Units
SCF Done: -861.235996705 Eh
Zero-point correction 0.300134 Eh
Thermal correction to Energy 0.320248 Eh
Thermal correction to Enthalpy 0.321192 Eh
Thermal correction to Gibbs Free Energy 0.246455 Eh
Sum of electronic and zero-point Energies -860.935863 Eh
Sum of electronic and thermal Energies -860.915749 Eh
Sum of electronic and thermal Enthalpies -860.914805 Eh
Sum of electronic and thermal Free Energies -860.989542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3945 2.9376 -0.6001 3.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8665 -110.4053 -108.7903 4.1689 3.8529 -4.0082

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