GENERAL INFO

Title: 000002083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3
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: -787.366565228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5376 0.5122 -3.1348 4.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2783 -103.8438 -95.7847 8.3704 17.0359 5.0737

JOB |

Energies

Energy Value Units
SCF Done: -787.366546109 Eh
Zero-point correction 0.320105 Eh
Thermal correction to Energy 0.338979 Eh
Thermal correction to Enthalpy 0.339923 Eh
Thermal correction to Gibbs Free Energy 0.271709 Eh
Sum of electronic and zero-point Energies -787.046441 Eh
Sum of electronic and thermal Energies -787.027568 Eh
Sum of electronic and thermal Enthalpies -787.026623 Eh
Sum of electronic and thermal Free Energies -787.094838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1318 2.3231 2.5664 4.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4640 -105.9535 -99.5077 2.8310 17.5709 0.9473

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