GENERAL INFO

Title: 000249857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2
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: -689.078165858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4455 2.0844 1.4212 3.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7622 -98.2502 -95.1049 -4.8762 3.0596 9.3123

JOB |

Energies

Energy Value Units
SCF Done: -689.078180976 Eh
Zero-point correction 0.280772 Eh
Thermal correction to Energy 0.295126 Eh
Thermal correction to Enthalpy 0.296070 Eh
Thermal correction to Gibbs Free Energy 0.240313 Eh
Sum of electronic and zero-point Energies -688.797409 Eh
Sum of electronic and thermal Energies -688.783055 Eh
Sum of electronic and thermal Enthalpies -688.782111 Eh
Sum of electronic and thermal Free Energies -688.837868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3362 2.1308 -1.5319 3.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9592 -98.4981 -94.9806 5.2660 2.9627 -9.0033

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