GENERAL INFO

Title: 000019887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.204433410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7075 -1.5395 -0.3550 6.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5178 -70.6680 -85.1822 -9.0563 -3.6301 0.4207

JOB |

Energies

Energy Value Units
SCF Done: -688.204381601 Eh
Zero-point correction 0.269786 Eh
Thermal correction to Energy 0.285671 Eh
Thermal correction to Enthalpy 0.286616 Eh
Thermal correction to Gibbs Free Energy 0.226054 Eh
Sum of electronic and zero-point Energies -687.934596 Eh
Sum of electronic and thermal Energies -687.918710 Eh
Sum of electronic and thermal Enthalpies -687.917766 Eh
Sum of electronic and thermal Free Energies -687.978328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4947 -1.3509 0.0338 6.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8342 -69.8942 -85.3652 -11.3143 -0.0661 -0.0140

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