GENERAL INFO

Title: 000245057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N
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: -482.243414361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4798 -0.8675 -0.4875 1.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7578 -74.0690 -69.7467 3.9663 3.2617 -5.7203

JOB |

Energies

Energy Value Units
SCF Done: -482.243439444 Eh
Zero-point correction 0.234039 Eh
Thermal correction to Energy 0.245000 Eh
Thermal correction to Enthalpy 0.245944 Eh
Thermal correction to Gibbs Free Energy 0.196311 Eh
Sum of electronic and zero-point Energies -482.009400 Eh
Sum of electronic and thermal Energies -481.998440 Eh
Sum of electronic and thermal Enthalpies -481.997495 Eh
Sum of electronic and thermal Free Energies -482.047129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4002 0.3478 -0.9689 1.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9382 -66.6006 -77.7414 1.1039 -4.4093 3.1380

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