GENERAL INFO

Title: 000219542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.452861170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 -1.2493 0.4857 1.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7729 -70.2184 -76.0337 0.1181 -2.8355 0.7578

JOB |

Energies

Energy Value Units
SCF Done: -483.452874846 Eh
Zero-point correction 0.252538 Eh
Thermal correction to Energy 0.265129 Eh
Thermal correction to Enthalpy 0.266074 Eh
Thermal correction to Gibbs Free Energy 0.211777 Eh
Sum of electronic and zero-point Energies -483.200337 Eh
Sum of electronic and thermal Energies -483.187745 Eh
Sum of electronic and thermal Enthalpies -483.186801 Eh
Sum of electronic and thermal Free Energies -483.241098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 -1.1304 -0.6786 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3922 -70.0869 -76.1803 0.2093 -2.8528 0.1866

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