GENERAL INFO

Title: 000023843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.727539306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4163 0.9298 4.1263 4.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0855 -84.2628 -87.2848 4.3570 4.9661 6.2891

JOB |

Energies

Energy Value Units
SCF Done: -633.727557361 Eh
Zero-point correction 0.261453 Eh
Thermal correction to Energy 0.276334 Eh
Thermal correction to Enthalpy 0.277278 Eh
Thermal correction to Gibbs Free Energy 0.218002 Eh
Sum of electronic and zero-point Energies -633.466104 Eh
Sum of electronic and thermal Energies -633.451223 Eh
Sum of electronic and thermal Enthalpies -633.450279 Eh
Sum of electronic and thermal Free Energies -633.509555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4330 -2.8320 -3.1292 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1301 -79.2044 -92.0926 -6.8121 -2.6179 1.9308

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