GENERAL INFO

Title: 000121772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92276
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: -483.459135651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8263 0.6644 0.1461 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4086 -78.1754 -68.5420 6.8053 1.3237 0.3875

JOB |

Energies

Energy Value Units
SCF Done: -483.459141575 Eh
Zero-point correction 0.253308 Eh
Thermal correction to Energy 0.266653 Eh
Thermal correction to Enthalpy 0.267597 Eh
Thermal correction to Gibbs Free Energy 0.213257 Eh
Sum of electronic and zero-point Energies -483.205834 Eh
Sum of electronic and thermal Energies -483.192489 Eh
Sum of electronic and thermal Enthalpies -483.191545 Eh
Sum of electronic and thermal Free Energies -483.245885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8285 -0.6563 -0.1559 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9780 -78.2500 -68.5464 -6.7559 -1.4505 0.0868

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