GENERAL INFO

Title: 000006197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.875948429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7070 -3.9234 -1.5111 5.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8405 -137.9368 -121.8544 15.5951 -13.4091 1.0548

JOB |

Energies

Energy Value Units
SCF Done: -939.875780141 Eh
Zero-point correction 0.361511 Eh
Thermal correction to Energy 0.382147 Eh
Thermal correction to Enthalpy 0.383091 Eh
Thermal correction to Gibbs Free Energy 0.310446 Eh
Sum of electronic and zero-point Energies -939.514269 Eh
Sum of electronic and thermal Energies -939.493633 Eh
Sum of electronic and thermal Enthalpies -939.492689 Eh
Sum of electronic and thermal Free Energies -939.565335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8407 3.9697 1.0830 5.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4785 -138.6703 -122.1112 -13.3128 14.9571 3.0003

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