GENERAL INFO

Title: 000055772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -676.060515843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7997 -0.2546 0.5728 1.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7224 -104.3171 -97.3392 -0.8526 2.2737 1.0839

JOB |

Energies

Energy Value Units
SCF Done: -676.060694433 Eh
Zero-point correction 0.329749 Eh
Thermal correction to Energy 0.345077 Eh
Thermal correction to Enthalpy 0.346022 Eh
Thermal correction to Gibbs Free Energy 0.286472 Eh
Sum of electronic and zero-point Energies -675.730945 Eh
Sum of electronic and thermal Energies -675.715617 Eh
Sum of electronic and thermal Enthalpies -675.714673 Eh
Sum of electronic and thermal Free Energies -675.774222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7803 -0.4133 0.5023 1.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0876 -104.2757 -97.2288 -1.6899 1.9084 -0.6730

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