GENERAL INFO

Title: 000100597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4
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: -861.302589606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5607 2.1436 2.3440 5.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9301 -101.9568 -102.9444 -3.1398 -1.4904 2.6850

JOB |

Energies

Energy Value Units
SCF Done: -861.302564436 Eh
Zero-point correction 0.301382 Eh
Thermal correction to Energy 0.322103 Eh
Thermal correction to Enthalpy 0.323047 Eh
Thermal correction to Gibbs Free Energy 0.248536 Eh
Sum of electronic and zero-point Energies -861.001183 Eh
Sum of electronic and thermal Energies -860.980462 Eh
Sum of electronic and thermal Enthalpies -860.979518 Eh
Sum of electronic and thermal Free Energies -861.054029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7245 1.7857 2.3194 5.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7862 -101.5577 -103.3773 -0.9147 -1.4810 2.6818

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