GENERAL INFO

Title: 000263873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N
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: -597.549703281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 0.8475 -1.0026 1.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4622 -92.4495 -82.7339 -2.4748 -0.1705 -0.3813

JOB |

Energies

Energy Value Units
SCF Done: -597.549728975 Eh
Zero-point correction 0.273815 Eh
Thermal correction to Energy 0.285895 Eh
Thermal correction to Enthalpy 0.286839 Eh
Thermal correction to Gibbs Free Energy 0.234167 Eh
Sum of electronic and zero-point Energies -597.275914 Eh
Sum of electronic and thermal Energies -597.263834 Eh
Sum of electronic and thermal Enthalpies -597.262890 Eh
Sum of electronic and thermal Free Energies -597.315562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9843 -0.8906 1.0770 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4246 -83.1635 -92.4498 0.2105 2.0385 -1.7873

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