GENERAL INFO

Title: 000113158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87727
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: -612.677664097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 3.8073 -1.7258 4.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6262 -80.9939 -88.5226 1.5895 -0.6402 5.2712

JOB |

Energies

Energy Value Units
SCF Done: -612.677687691 Eh
Zero-point correction 0.252266 Eh
Thermal correction to Energy 0.266828 Eh
Thermal correction to Enthalpy 0.267772 Eh
Thermal correction to Gibbs Free Energy 0.208680 Eh
Sum of electronic and zero-point Energies -612.425421 Eh
Sum of electronic and thermal Energies -612.410860 Eh
Sum of electronic and thermal Enthalpies -612.409916 Eh
Sum of electronic and thermal Free Energies -612.469008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3145 -3.4011 -2.4336 4.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4521 -79.4259 -90.5732 0.5501 0.2660 -3.7227

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