GENERAL INFO

Title: 000059561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -689.988435194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 0.7317 0.5898 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5297 -88.8707 -99.3417 -2.1050 -1.5845 1.2305

JOB |

Energies

Energy Value Units
SCF Done: -689.988490883 Eh
Zero-point correction 0.284933 Eh
Thermal correction to Energy 0.301650 Eh
Thermal correction to Enthalpy 0.302594 Eh
Thermal correction to Gibbs Free Energy 0.240836 Eh
Sum of electronic and zero-point Energies -689.703557 Eh
Sum of electronic and thermal Energies -689.686841 Eh
Sum of electronic and thermal Enthalpies -689.685897 Eh
Sum of electronic and thermal Free Energies -689.747655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8382 -0.9416 -0.4070 1.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2298 -89.2519 -99.3182 1.3514 1.7241 -0.9469

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