GENERAL INFO

Title: 000095815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60624
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: -612.614720757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2710 -2.6164 -0.0322 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1580 -86.1608 -87.1246 12.2360 -0.0025 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -612.614720369 Eh
Zero-point correction 0.249904 Eh
Thermal correction to Energy 0.264807 Eh
Thermal correction to Enthalpy 0.265751 Eh
Thermal correction to Gibbs Free Energy 0.205236 Eh
Sum of electronic and zero-point Energies -612.364817 Eh
Sum of electronic and thermal Energies -612.349913 Eh
Sum of electronic and thermal Enthalpies -612.348969 Eh
Sum of electronic and thermal Free Energies -612.409484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 -2.6362 -0.0657 2.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4097 -86.5456 -87.1242 12.6425 0.1902 0.0140

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