GENERAL INFO

Title: 000118809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 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: -598.780883220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6918 -1.3535 0.5598 2.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1291 -90.8948 -91.0135 0.1476 0.2414 -4.5018

JOB |

Energies

Energy Value Units
SCF Done: -598.780898089 Eh
Zero-point correction 0.290946 Eh
Thermal correction to Energy 0.307071 Eh
Thermal correction to Enthalpy 0.308015 Eh
Thermal correction to Gibbs Free Energy 0.244927 Eh
Sum of electronic and zero-point Energies -598.489952 Eh
Sum of electronic and thermal Energies -598.473827 Eh
Sum of electronic and thermal Enthalpies -598.472883 Eh
Sum of electronic and thermal Free Energies -598.535971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7333 -1.4127 -0.0798 2.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9834 -87.4816 -94.4741 -0.5822 0.2363 -2.8128

Report data Creative Commons License
This HTML file Creative Commons License