GENERAL INFO

Title: 000025767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17394
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: -612.656434131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0515 -2.6565 1.5588 4.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2447 -78.0255 -85.7066 3.8434 2.2941 -3.2995

JOB |

Energies

Energy Value Units
SCF Done: -612.656445274 Eh
Zero-point correction 0.249356 Eh
Thermal correction to Energy 0.264932 Eh
Thermal correction to Enthalpy 0.265876 Eh
Thermal correction to Gibbs Free Energy 0.206186 Eh
Sum of electronic and zero-point Energies -612.407089 Eh
Sum of electronic and thermal Energies -612.391514 Eh
Sum of electronic and thermal Enthalpies -612.390569 Eh
Sum of electronic and thermal Free Energies -612.450259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 -2.9664 -0.5795 4.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6744 -76.7258 -87.1572 -3.3684 2.4457 0.2444

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