GENERAL INFO

Title: 000210615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N
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: -598.787906391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2490 0.5215 -0.6174 0.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1725 -83.0913 -93.6478 5.1997 -0.2038 -2.2454

JOB |

Energies

Energy Value Units
SCF Done: -598.787936967 Eh
Zero-point correction 0.292179 Eh
Thermal correction to Energy 0.307527 Eh
Thermal correction to Enthalpy 0.308471 Eh
Thermal correction to Gibbs Free Energy 0.248904 Eh
Sum of electronic and zero-point Energies -598.495758 Eh
Sum of electronic and thermal Energies -598.480410 Eh
Sum of electronic and thermal Enthalpies -598.479466 Eh
Sum of electronic and thermal Free Energies -598.539033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2188 0.5409 0.6123 0.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6691 -83.6435 -93.7099 -5.4996 -0.3653 2.0963

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