GENERAL INFO

Title: 000281664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191800
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: -861.387525921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1201 4.4112 -0.4811 4.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1195 -104.9210 -106.0066 7.6539 -2.8395 -2.9598

JOB |

Energies

Energy Value Units
SCF Done: -861.387557567 Eh
Zero-point correction 0.302374 Eh
Thermal correction to Energy 0.322868 Eh
Thermal correction to Enthalpy 0.323812 Eh
Thermal correction to Gibbs Free Energy 0.249996 Eh
Sum of electronic and zero-point Energies -861.085183 Eh
Sum of electronic and thermal Energies -861.064689 Eh
Sum of electronic and thermal Enthalpies -861.063745 Eh
Sum of electronic and thermal Free Energies -861.137562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0065 4.4647 0.0316 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5516 -105.0525 -106.7140 -7.3693 -1.6451 2.3100

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