GENERAL INFO

Title: 000217688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N
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: -520.300973561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9267 0.1720 -0.6269 1.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1926 -70.4913 -81.8502 -0.6645 -2.2274 -0.3203

JOB |

Energies

Energy Value Units
SCF Done: -520.300981420 Eh
Zero-point correction 0.240416 Eh
Thermal correction to Energy 0.251030 Eh
Thermal correction to Enthalpy 0.251974 Eh
Thermal correction to Gibbs Free Energy 0.204924 Eh
Sum of electronic and zero-point Energies -520.060565 Eh
Sum of electronic and thermal Energies -520.049952 Eh
Sum of electronic and thermal Enthalpies -520.049008 Eh
Sum of electronic and thermal Free Energies -520.096057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9325 0.1645 0.6201 1.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4019 -70.4832 -81.8921 0.6771 -2.0777 0.2874

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