GENERAL INFO

Title: 000256488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29N
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: -566.717356905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4732 -1.0021 0.4481 1.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7872 -94.0166 -95.0729 -3.7618 1.6673 3.1839

JOB |

Energies

Energy Value Units
SCF Done: -566.717329718 Eh
Zero-point correction 0.397575 Eh
Thermal correction to Energy 0.417057 Eh
Thermal correction to Enthalpy 0.418001 Eh
Thermal correction to Gibbs Free Energy 0.349177 Eh
Sum of electronic and zero-point Energies -566.319755 Eh
Sum of electronic and thermal Energies -566.300273 Eh
Sum of electronic and thermal Enthalpies -566.299328 Eh
Sum of electronic and thermal Free Energies -566.368152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4135 1.0351 0.4335 1.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2476 -93.6650 -94.9970 -4.1296 -1.7924 -3.1218

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