GENERAL INFO

Title: 000226756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143749
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: -861.374600557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7626 0.8661 0.1370 1.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4204 -93.6270 -106.7069 -3.4579 0.9874 -0.4279

JOB |

Energies

Energy Value Units
SCF Done: -861.374593306 Eh
Zero-point correction 0.301615 Eh
Thermal correction to Energy 0.322366 Eh
Thermal correction to Enthalpy 0.323311 Eh
Thermal correction to Gibbs Free Energy 0.250140 Eh
Sum of electronic and zero-point Energies -861.072978 Eh
Sum of electronic and thermal Energies -861.052227 Eh
Sum of electronic and thermal Enthalpies -861.051283 Eh
Sum of electronic and thermal Free Energies -861.124453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7529 -0.8772 0.1187 1.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2652 -93.8728 -106.7263 -3.6728 -1.0174 0.2919

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