GENERAL INFO

Title: 000031556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -828.757184637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 -0.8796 -0.6858 1.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8019 -103.3682 -119.7942 4.4818 1.9010 1.1086

JOB |

Energies

Energy Value Units
SCF Done: -828.757220946 Eh
Zero-point correction 0.379812 Eh
Thermal correction to Energy 0.400581 Eh
Thermal correction to Enthalpy 0.401525 Eh
Thermal correction to Gibbs Free Energy 0.329257 Eh
Sum of electronic and zero-point Energies -828.377409 Eh
Sum of electronic and thermal Energies -828.356640 Eh
Sum of electronic and thermal Enthalpies -828.355696 Eh
Sum of electronic and thermal Free Energies -828.427964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 0.8717 0.6961 1.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6665 -103.5034 -119.7016 -4.5095 -2.0446 1.3502

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