GENERAL INFO

Title: 000115412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1
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: -483.453777296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2693 -0.1138 -1.1636 1.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5543 -68.1490 -75.8572 2.4135 7.6738 -2.3814

JOB |

Energies

Energy Value Units
SCF Done: -483.453781794 Eh
Zero-point correction 0.252714 Eh
Thermal correction to Energy 0.265427 Eh
Thermal correction to Enthalpy 0.266371 Eh
Thermal correction to Gibbs Free Energy 0.214100 Eh
Sum of electronic and zero-point Energies -483.201068 Eh
Sum of electronic and thermal Energies -483.188355 Eh
Sum of electronic and thermal Enthalpies -483.187411 Eh
Sum of electronic and thermal Free Energies -483.239682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2369 0.0749 -1.1740 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8762 -68.1923 -76.4382 2.3359 -7.4635 2.4555

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