GENERAL INFO

Title: 000252842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158846
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: -861.318304664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -0.4660 -4.5004 4.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7186 -126.3999 -103.9780 14.0680 5.2732 -10.3599

JOB |

Energies

Energy Value Units
SCF Done: -861.318368015 Eh
Zero-point correction 0.300348 Eh
Thermal correction to Energy 0.320430 Eh
Thermal correction to Enthalpy 0.321375 Eh
Thermal correction to Gibbs Free Energy 0.251448 Eh
Sum of electronic and zero-point Energies -861.018020 Eh
Sum of electronic and thermal Energies -860.997938 Eh
Sum of electronic and thermal Enthalpies -860.996993 Eh
Sum of electronic and thermal Free Energies -861.066920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2199 4.5012 -0.4080 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0574 -107.2854 -124.0304 7.1609 9.5068 -13.0664

Report data Creative Commons License
This HTML file Creative Commons License