GENERAL INFO

Title: 000060568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45478
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: -787.327274929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7579 4.2622 0.5956 5.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3153 -98.9632 -101.3238 -2.1720 6.7605 -2.3655

JOB |

Energies

Energy Value Units
SCF Done: -787.327243819 Eh
Zero-point correction 0.320545 Eh
Thermal correction to Energy 0.340098 Eh
Thermal correction to Enthalpy 0.341043 Eh
Thermal correction to Gibbs Free Energy 0.270799 Eh
Sum of electronic and zero-point Energies -787.006699 Eh
Sum of electronic and thermal Energies -786.987145 Eh
Sum of electronic and thermal Enthalpies -786.986201 Eh
Sum of electronic and thermal Free Energies -787.056445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8734 -3.5779 -2.2522 5.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0421 -96.8647 -103.5367 4.0631 -5.0737 -0.5075

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