GENERAL INFO

Title: 000112904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87842
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: -612.704730372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6337 3.1527 0.8002 4.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9794 -93.2082 -82.1302 -5.6792 0.8597 2.9730

JOB |

Energies

Energy Value Units
SCF Done: -612.704705271 Eh
Zero-point correction 0.253539 Eh
Thermal correction to Energy 0.267669 Eh
Thermal correction to Enthalpy 0.268613 Eh
Thermal correction to Gibbs Free Energy 0.211636 Eh
Sum of electronic and zero-point Energies -612.451166 Eh
Sum of electronic and thermal Energies -612.437036 Eh
Sum of electronic and thermal Enthalpies -612.436092 Eh
Sum of electronic and thermal Free Energies -612.493070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0406 -2.6661 0.5880 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2888 -90.4140 -82.7426 -8.9461 -2.6267 -3.6901

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