GENERAL INFO

Title: 000000583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.874040142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3313 1.2564 0.0020 10.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4647 -62.4275 -74.8625 -16.0860 -2.9159 -0.4630

JOB |

Energies

Energy Value Units
SCF Done: -611.874005662 Eh
Zero-point correction 0.244017 Eh
Thermal correction to Energy 0.256702 Eh
Thermal correction to Enthalpy 0.257646 Eh
Thermal correction to Gibbs Free Energy 0.203962 Eh
Sum of electronic and zero-point Energies -611.629989 Eh
Sum of electronic and thermal Energies -611.617304 Eh
Sum of electronic and thermal Enthalpies -611.616360 Eh
Sum of electronic and thermal Free Energies -611.670044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3521 -1.8096 0.3759 10.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9480 -63.5192 -74.8189 -14.6864 5.0796 -1.1467

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