GENERAL INFO

Title: 000230547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.517542935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3250 3.3776 0.7108 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6907 -85.5425 -79.6517 -12.0138 -4.7366 -3.3537

JOB |

Energies

Energy Value Units
SCF Done: -611.517554022 Eh
Zero-point correction 0.231592 Eh
Thermal correction to Energy 0.244637 Eh
Thermal correction to Enthalpy 0.245582 Eh
Thermal correction to Gibbs Free Energy 0.191445 Eh
Sum of electronic and zero-point Energies -611.285962 Eh
Sum of electronic and thermal Energies -611.272917 Eh
Sum of electronic and thermal Enthalpies -611.271972 Eh
Sum of electronic and thermal Free Energies -611.326109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3828 3.3410 0.6026 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2448 -85.7360 -79.4076 -11.8689 -4.2725 -3.0308

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