GENERAL INFO

Title: 000001346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/941
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: -612.640116765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0782 0.0209 1.8386 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4988 -79.3532 -86.3825 -3.4935 -2.0468 0.4998

JOB |

Energies

Energy Value Units
SCF Done: -612.640082838 Eh
Zero-point correction 0.254498 Eh
Thermal correction to Energy 0.267483 Eh
Thermal correction to Enthalpy 0.268427 Eh
Thermal correction to Gibbs Free Energy 0.215428 Eh
Sum of electronic and zero-point Energies -612.385585 Eh
Sum of electronic and thermal Energies -612.372600 Eh
Sum of electronic and thermal Enthalpies -612.371656 Eh
Sum of electronic and thermal Free Energies -612.424655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1134 -0.1244 1.7937 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7095 -79.5310 -86.5195 -3.1947 -1.7946 0.7118

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