GENERAL INFO

Title: 000294536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N
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: -559.586657464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 1.9644 -0.2256 2.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1687 -71.2552 -89.4192 -2.1902 -1.2602 -1.9548

JOB |

Energies

Energy Value Units
SCF Done: -559.586651298 Eh
Zero-point correction 0.264986 Eh
Thermal correction to Energy 0.279540 Eh
Thermal correction to Enthalpy 0.280484 Eh
Thermal correction to Gibbs Free Energy 0.222919 Eh
Sum of electronic and zero-point Energies -559.321665 Eh
Sum of electronic and thermal Energies -559.307112 Eh
Sum of electronic and thermal Enthalpies -559.306167 Eh
Sum of electronic and thermal Free Energies -559.363732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0395 1.9475 0.2870 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3542 -71.2002 -89.3273 2.0982 -1.1202 2.4713

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