GENERAL INFO

Title: 000112498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 1 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: -635.314634932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1623 2.5545 -0.7052 4.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3229 -68.8316 -79.6019 -4.2663 -3.4256 2.4679

JOB |

Energies

Energy Value Units
SCF Done: -635.314695015 Eh
Zero-point correction 0.302065 Eh
Thermal correction to Energy 0.316261 Eh
Thermal correction to Enthalpy 0.317205 Eh
Thermal correction to Gibbs Free Energy 0.260753 Eh
Sum of electronic and zero-point Energies -635.012630 Eh
Sum of electronic and thermal Energies -634.998434 Eh
Sum of electronic and thermal Enthalpies -634.997490 Eh
Sum of electronic and thermal Free Energies -635.053943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5208 0.5940 -2.0089 4.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2812 -72.1751 -77.3485 -3.2980 1.0556 -4.8600

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