GENERAL INFO

Title: 000162436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -604.756093513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2075 -0.8848 0.9146 1.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0931 -99.6060 -94.0964 6.6663 -7.8948 1.8560

JOB |

Energies

Energy Value Units
SCF Done: -604.756103569 Eh
Zero-point correction 0.402015 Eh
Thermal correction to Energy 0.422669 Eh
Thermal correction to Enthalpy 0.423613 Eh
Thermal correction to Gibbs Free Energy 0.349021 Eh
Sum of electronic and zero-point Energies -604.354088 Eh
Sum of electronic and thermal Energies -604.333435 Eh
Sum of electronic and thermal Enthalpies -604.332490 Eh
Sum of electronic and thermal Free Energies -604.407083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2139 0.8281 -0.9649 1.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0116 -99.3969 -94.4312 -6.1132 8.2140 2.2287

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