GENERAL INFO

Title: 000052837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -612.652975773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2517 -4.1903 1.6408 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7596 -87.0870 -83.4808 -3.7429 -2.6671 -2.3424

JOB |

Energies

Energy Value Units
SCF Done: -612.652981828 Eh
Zero-point correction 0.250961 Eh
Thermal correction to Energy 0.265696 Eh
Thermal correction to Enthalpy 0.266640 Eh
Thermal correction to Gibbs Free Energy 0.209210 Eh
Sum of electronic and zero-point Energies -612.402021 Eh
Sum of electronic and thermal Energies -612.387286 Eh
Sum of electronic and thermal Enthalpies -612.386341 Eh
Sum of electronic and thermal Free Energies -612.443772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2636 -4.4474 0.6819 4.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7539 -84.8797 -86.6041 1.8653 -4.1789 3.4306

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