GENERAL INFO

Title: 000010684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6453
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: -611.492167909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4106 1.1686 0.2717 1.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6557 -68.5338 -85.9386 -17.7918 -4.9581 -0.8432

JOB |

Energies

Energy Value Units
SCF Done: -611.492182489 Eh
Zero-point correction 0.232714 Eh
Thermal correction to Energy 0.245387 Eh
Thermal correction to Enthalpy 0.246331 Eh
Thermal correction to Gibbs Free Energy 0.193099 Eh
Sum of electronic and zero-point Energies -611.259468 Eh
Sum of electronic and thermal Energies -611.246795 Eh
Sum of electronic and thermal Enthalpies -611.245851 Eh
Sum of electronic and thermal Free Energies -611.299084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3870 -1.1879 -0.3075 1.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2679 -69.1054 -85.9886 17.6778 5.2855 -0.5055

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