GENERAL INFO

Title: 000088349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 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: -613.835143397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.5267 0.8676 1.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6335 -84.2857 -87.1132 0.1704 0.3405 -2.0771

JOB |

Energies

Energy Value Units
SCF Done: -613.835149975 Eh
Zero-point correction 0.273853 Eh
Thermal correction to Energy 0.289357 Eh
Thermal correction to Enthalpy 0.290301 Eh
Thermal correction to Gibbs Free Energy 0.229901 Eh
Sum of electronic and zero-point Energies -613.561297 Eh
Sum of electronic and thermal Energies -613.545793 Eh
Sum of electronic and thermal Enthalpies -613.544849 Eh
Sum of electronic and thermal Free Energies -613.605249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0282 -0.5463 0.8547 1.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6768 -84.2451 -87.2176 -0.0080 1.1512 -1.9551

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