GENERAL INFO

Title: 000134625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -539.355230341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2209 1.0635 -0.3389 4.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
15.3740 -48.7599 -69.5035 4.5517 -2.8511 1.2686

JOB |

Energies

Energy Value Units
SCF Done: -539.355186411 Eh
Zero-point correction 0.297428 Eh
Thermal correction to Energy 0.311798 Eh
Thermal correction to Enthalpy 0.312742 Eh
Thermal correction to Gibbs Free Energy 0.254827 Eh
Sum of electronic and zero-point Energies -539.057759 Eh
Sum of electronic and thermal Energies -539.043388 Eh
Sum of electronic and thermal Enthalpies -539.042444 Eh
Sum of electronic and thermal Free Energies -539.100359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2039 0.7156 0.4385 2.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3946 -49.0387 -69.6507 -2.0661 -1.9773 0.5200

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