GENERAL INFO

Title: 000284304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180059
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: -598.791003013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5092 -0.1209 0.1796 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5662 -94.7401 -85.4439 -0.1971 -0.3078 3.3224

JOB |

Energies

Energy Value Units
SCF Done: -598.791050650 Eh
Zero-point correction 0.294498 Eh
Thermal correction to Energy 0.309345 Eh
Thermal correction to Enthalpy 0.310289 Eh
Thermal correction to Gibbs Free Energy 0.251963 Eh
Sum of electronic and zero-point Energies -598.496552 Eh
Sum of electronic and thermal Energies -598.481705 Eh
Sum of electronic and thermal Enthalpies -598.480761 Eh
Sum of electronic and thermal Free Energies -598.539087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5080 0.1490 0.1607 2.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7080 -84.4489 -95.7376 -0.2817 0.0678 -0.9347

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