GENERAL INFO

Title: 000247875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150942
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: -482.237996737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 1.4011 -2.1617 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6118 -75.3486 -73.4120 -1.8244 1.3113 -1.4993

JOB |

Energies

Energy Value Units
SCF Done: -482.238002872 Eh
Zero-point correction 0.229655 Eh
Thermal correction to Energy 0.242432 Eh
Thermal correction to Enthalpy 0.243376 Eh
Thermal correction to Gibbs Free Energy 0.189606 Eh
Sum of electronic and zero-point Energies -482.008348 Eh
Sum of electronic and thermal Energies -481.995571 Eh
Sum of electronic and thermal Enthalpies -481.994627 Eh
Sum of electronic and thermal Free Energies -482.048397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 2.5596 -0.3791 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5242 -73.1445 -75.9255 -1.8597 -0.7074 -0.9192

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