GENERAL INFO

Title: 000278487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176929
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: -482.218172454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4777 -0.8635 -0.0287 2.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7658 -67.2669 -75.5793 -1.1762 -1.9230 -1.5598

JOB |

Energies

Energy Value Units
SCF Done: -482.218186481 Eh
Zero-point correction 0.230405 Eh
Thermal correction to Energy 0.242992 Eh
Thermal correction to Enthalpy 0.243936 Eh
Thermal correction to Gibbs Free Energy 0.190291 Eh
Sum of electronic and zero-point Energies -481.987782 Eh
Sum of electronic and thermal Energies -481.975195 Eh
Sum of electronic and thermal Enthalpies -481.974250 Eh
Sum of electronic and thermal Free Energies -482.027896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4497 0.9360 0.0813 2.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4066 -67.1122 -75.7440 0.8235 2.0213 -0.9635

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