GENERAL INFO

Title: 000124561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90724
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: -598.775556993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7935 -0.0206 -0.8412 1.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7204 -89.4039 -91.3528 -0.5287 -2.2492 4.6013

JOB |

Energies

Energy Value Units
SCF Done: -598.775491751 Eh
Zero-point correction 0.292548 Eh
Thermal correction to Energy 0.307247 Eh
Thermal correction to Enthalpy 0.308191 Eh
Thermal correction to Gibbs Free Energy 0.251608 Eh
Sum of electronic and zero-point Energies -598.482944 Eh
Sum of electronic and thermal Energies -598.468245 Eh
Sum of electronic and thermal Enthalpies -598.467301 Eh
Sum of electronic and thermal Free Energies -598.523883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7904 -0.4078 0.7388 1.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9743 -86.0299 -94.7466 1.4857 -1.5954 -1.9155

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