GENERAL INFO

Title: 000129908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.720895540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2186 1.4578 1.7190 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1925 -113.3149 -121.8254 -4.3800 7.5909 -12.3935

JOB |

Energies

Energy Value Units
SCF Done: -902.720917722 Eh
Zero-point correction 0.361254 Eh
Thermal correction to Energy 0.382469 Eh
Thermal correction to Enthalpy 0.383413 Eh
Thermal correction to Gibbs Free Energy 0.308668 Eh
Sum of electronic and zero-point Energies -902.359664 Eh
Sum of electronic and thermal Energies -902.338449 Eh
Sum of electronic and thermal Enthalpies -902.337505 Eh
Sum of electronic and thermal Free Energies -902.412249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0592 0.2073 -2.2538 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1906 -111.0015 -131.4817 6.4620 0.6036 -0.5112

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