GENERAL INFO

Title: 000258890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N
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: -676.141165467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3422 -2.2158 0.0689 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7250 -91.4966 -108.1817 -4.7069 0.3682 -0.5263

JOB |

Energies

Energy Value Units
SCF Done: -676.141212155 Eh
Zero-point correction 0.329354 Eh
Thermal correction to Energy 0.345167 Eh
Thermal correction to Enthalpy 0.346111 Eh
Thermal correction to Gibbs Free Energy 0.287255 Eh
Sum of electronic and zero-point Energies -675.811858 Eh
Sum of electronic and thermal Energies -675.796045 Eh
Sum of electronic and thermal Enthalpies -675.795101 Eh
Sum of electronic and thermal Free Energies -675.853957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2939 2.2409 -0.1425 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0360 -91.7161 -108.1596 5.3489 -0.4023 -0.8473

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