GENERAL INFO

Title: 000202797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121090
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: -483.327910942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3172 -0.9134 1.1064 1.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4623 -68.9140 -74.3167 1.4716 0.5786 -1.0634

JOB |

Energies

Energy Value Units
SCF Done: -483.327894195 Eh
Zero-point correction 0.251189 Eh
Thermal correction to Energy 0.264225 Eh
Thermal correction to Enthalpy 0.265169 Eh
Thermal correction to Gibbs Free Energy 0.211310 Eh
Sum of electronic and zero-point Energies -483.076705 Eh
Sum of electronic and thermal Energies -483.063669 Eh
Sum of electronic and thermal Enthalpies -483.062725 Eh
Sum of electronic and thermal Free Energies -483.116584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3464 1.0881 -0.9246 1.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2350 -69.0008 -74.5929 -1.5945 -0.7726 -0.0009

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