GENERAL INFO

Title: 000090769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 1
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: -713.193899230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 3.5939 1.2997 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0446 -107.5336 -103.4131 6.1504 2.3638 -0.1988

JOB |

Energies

Energy Value Units
SCF Done: -713.193933436 Eh
Zero-point correction 0.327602 Eh
Thermal correction to Energy 0.343986 Eh
Thermal correction to Enthalpy 0.344930 Eh
Thermal correction to Gibbs Free Energy 0.281995 Eh
Sum of electronic and zero-point Energies -712.866331 Eh
Sum of electronic and thermal Energies -712.849947 Eh
Sum of electronic and thermal Enthalpies -712.849003 Eh
Sum of electronic and thermal Free Energies -712.911938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7768 -3.8222 -0.0621 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2859 -107.1123 -103.8099 7.2145 0.1478 -1.2870

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