GENERAL INFO

Title: 000246782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151446
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: -483.408177852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9502 2.4134 -2.1335 4.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9938 -77.1769 -73.8384 8.6666 -7.4671 4.0193

JOB |

Energies

Energy Value Units
SCF Done: -483.408156301 Eh
Zero-point correction 0.253467 Eh
Thermal correction to Energy 0.266364 Eh
Thermal correction to Enthalpy 0.267308 Eh
Thermal correction to Gibbs Free Energy 0.213863 Eh
Sum of electronic and zero-point Energies -483.154690 Eh
Sum of electronic and thermal Energies -483.141792 Eh
Sum of electronic and thermal Enthalpies -483.140848 Eh
Sum of electronic and thermal Free Energies -483.194294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7920 2.6270 -2.0942 4.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0946 -78.8027 -73.7888 9.3442 -7.1308 4.5634

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