GENERAL INFO

Title: 000047386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -566.718342281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0588 -0.9120 -0.0563 0.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1644 -94.2023 -93.2321 0.3461 -0.3599 -1.4463

JOB |

Energies

Energy Value Units
SCF Done: -566.718340257 Eh
Zero-point correction 0.396468 Eh
Thermal correction to Energy 0.416058 Eh
Thermal correction to Enthalpy 0.417002 Eh
Thermal correction to Gibbs Free Energy 0.347838 Eh
Sum of electronic and zero-point Energies -566.321872 Eh
Sum of electronic and thermal Energies -566.302283 Eh
Sum of electronic and thermal Enthalpies -566.301338 Eh
Sum of electronic and thermal Free Energies -566.370502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 0.9131 0.0459 0.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1667 -94.2417 -93.2093 -0.4003 0.3202 -1.4664

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