GENERAL INFO

Title: 000121533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.452214287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2672 -1.4336 0.4930 1.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9502 -105.6697 -112.7621 2.5169 1.5604 -3.6676

JOB |

Energies

Energy Value Units
SCF Done: -752.452131833 Eh
Zero-point correction 0.354307 Eh
Thermal correction to Energy 0.372181 Eh
Thermal correction to Enthalpy 0.373126 Eh
Thermal correction to Gibbs Free Energy 0.309399 Eh
Sum of electronic and zero-point Energies -752.097825 Eh
Sum of electronic and thermal Energies -752.079950 Eh
Sum of electronic and thermal Enthalpies -752.079006 Eh
Sum of electronic and thermal Free Energies -752.142733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2720 1.5125 0.0165 1.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5499 -104.0832 -114.5091 1.8445 -0.3454 0.1938

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