GENERAL INFO

Title: 000217372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N
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: -521.505846392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1068 1.1213 0.0394 1.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8203 -77.9774 -76.7080 -0.8030 1.6458 -1.5361

JOB |

Energies

Energy Value Units
SCF Done: -521.505790168 Eh
Zero-point correction 0.263261 Eh
Thermal correction to Energy 0.275100 Eh
Thermal correction to Enthalpy 0.276044 Eh
Thermal correction to Gibbs Free Energy 0.225258 Eh
Sum of electronic and zero-point Energies -521.242529 Eh
Sum of electronic and thermal Energies -521.230690 Eh
Sum of electronic and thermal Enthalpies -521.229746 Eh
Sum of electronic and thermal Free Energies -521.280533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 -1.1190 0.1153 1.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7935 -77.7060 -77.0244 -0.8052 -1.5332 1.6464

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