GENERAL INFO

Title: 000025221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17656
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: -687.845786339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5720 1.5556 0.4940 1.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3525 -86.2009 -93.1053 10.2831 -3.8487 0.5581

JOB |

Energies

Energy Value Units
SCF Done: -687.845809822 Eh
Zero-point correction 0.255097 Eh
Thermal correction to Energy 0.271815 Eh
Thermal correction to Enthalpy 0.272759 Eh
Thermal correction to Gibbs Free Energy 0.209690 Eh
Sum of electronic and zero-point Energies -687.590713 Eh
Sum of electronic and thermal Energies -687.573995 Eh
Sum of electronic and thermal Enthalpies -687.573051 Eh
Sum of electronic and thermal Free Energies -687.636120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7053 -1.4744 0.5658 1.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9452 -84.2920 -93.2906 12.2618 2.4888 -0.8752

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