GENERAL INFO

Title: 000044957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -687.826823988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4284 0.0974 -0.0612 0.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8114 -86.8391 -93.1149 4.6401 2.8981 2.2698

JOB |

Energies

Energy Value Units
SCF Done: -687.826807509 Eh
Zero-point correction 0.254850 Eh
Thermal correction to Energy 0.271368 Eh
Thermal correction to Enthalpy 0.272313 Eh
Thermal correction to Gibbs Free Energy 0.209341 Eh
Sum of electronic and zero-point Energies -687.571957 Eh
Sum of electronic and thermal Energies -687.555439 Eh
Sum of electronic and thermal Enthalpies -687.554495 Eh
Sum of electronic and thermal Free Energies -687.617466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4328 -0.0628 0.0734 0.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0945 -85.8280 -93.9193 -6.0914 -0.0929 -0.1263

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