GENERAL INFO

Title: 000252541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31N
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: -682.093762548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 -0.0444 -0.9022 0.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7373 -106.4539 -112.0505 -0.4183 -2.1350 1.4426

JOB |

Energies

Energy Value Units
SCF Done: -682.093633837 Eh
Zero-point correction 0.442680 Eh
Thermal correction to Energy 0.460478 Eh
Thermal correction to Enthalpy 0.461422 Eh
Thermal correction to Gibbs Free Energy 0.396014 Eh
Sum of electronic and zero-point Energies -681.650954 Eh
Sum of electronic and thermal Energies -681.633156 Eh
Sum of electronic and thermal Enthalpies -681.632212 Eh
Sum of electronic and thermal Free Energies -681.697619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1108 0.8429 -0.3403 0.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9338 -112.1882 -106.0749 2.0557 -1.0708 0.4666

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