GENERAL INFO

Title: 000205815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.574580979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 -3.6374 0.5193 3.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2064 -115.7137 -113.0327 18.7828 2.6644 5.3723

JOB |

Energies

Energy Value Units
SCF Done: -938.574644183 Eh
Zero-point correction 0.338383 Eh
Thermal correction to Energy 0.358527 Eh
Thermal correction to Enthalpy 0.359471 Eh
Thermal correction to Gibbs Free Energy 0.287660 Eh
Sum of electronic and zero-point Energies -938.236261 Eh
Sum of electronic and thermal Energies -938.216117 Eh
Sum of electronic and thermal Enthalpies -938.215173 Eh
Sum of electronic and thermal Free Energies -938.286985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0720 -3.2091 1.8785 3.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7481 -109.2248 -117.8452 17.5128 -5.1148 4.8803

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