GENERAL INFO

Title: 000146057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -790.714306764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5414 -0.4896 1.0206 1.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0055 -92.7353 -113.4864 1.6325 -7.4775 5.4726

JOB |

Energies

Energy Value Units
SCF Done: -790.714306446 Eh
Zero-point correction 0.371858 Eh
Thermal correction to Energy 0.393380 Eh
Thermal correction to Enthalpy 0.394324 Eh
Thermal correction to Gibbs Free Energy 0.320564 Eh
Sum of electronic and zero-point Energies -790.342449 Eh
Sum of electronic and thermal Energies -790.320927 Eh
Sum of electronic and thermal Enthalpies -790.319983 Eh
Sum of electronic and thermal Free Energies -790.393743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 -0.3949 -1.0560 1.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2365 -91.9021 -113.9391 -1.3847 -7.4894 -3.3853

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