GENERAL INFO

Title: 000113775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -638.059996553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 0.1635 0.6142 0.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0085 -98.4951 -94.1128 -1.0136 2.0181 1.4567

JOB |

Energies

Energy Value Units
SCF Done: -638.059914570 Eh
Zero-point correction 0.326363 Eh
Thermal correction to Energy 0.340159 Eh
Thermal correction to Enthalpy 0.341103 Eh
Thermal correction to Gibbs Free Energy 0.285577 Eh
Sum of electronic and zero-point Energies -637.733552 Eh
Sum of electronic and thermal Energies -637.719755 Eh
Sum of electronic and thermal Enthalpies -637.718811 Eh
Sum of electronic and thermal Free Energies -637.774338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5713 0.0688 0.6349 0.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1948 -98.9157 -93.7009 -1.6394 -1.4140 0.4017

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