GENERAL INFO

Title: 000017087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -611.478956795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9479 0.0313 -0.6801 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3716 -72.5143 -86.4503 -6.2849 1.9600 0.6107

JOB |

Energies

Energy Value Units
SCF Done: -611.478971850 Eh
Zero-point correction 0.231442 Eh
Thermal correction to Energy 0.245039 Eh
Thermal correction to Enthalpy 0.245984 Eh
Thermal correction to Gibbs Free Energy 0.191046 Eh
Sum of electronic and zero-point Energies -611.247529 Eh
Sum of electronic and thermal Energies -611.233932 Eh
Sum of electronic and thermal Enthalpies -611.232988 Eh
Sum of electronic and thermal Free Energies -611.287926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9018 0.1301 0.7905 2.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1443 -73.1862 -86.4619 5.7370 0.7642 -0.6336

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