GENERAL INFO

Title: 000048840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.522142514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1906 -0.8215 0.3542 2.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0906 -111.3365 -110.7615 0.3454 -0.5645 0.2047

JOB |

Energies

Energy Value Units
SCF Done: -789.522101219 Eh
Zero-point correction 0.351656 Eh
Thermal correction to Energy 0.370438 Eh
Thermal correction to Enthalpy 0.371382 Eh
Thermal correction to Gibbs Free Energy 0.304192 Eh
Sum of electronic and zero-point Energies -789.170445 Eh
Sum of electronic and thermal Energies -789.151663 Eh
Sum of electronic and thermal Enthalpies -789.150719 Eh
Sum of electronic and thermal Free Energies -789.217909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1905 -0.7629 -0.4702 2.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2081 -111.2883 -110.8078 -0.0370 -0.5503 -0.2695

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