GENERAL INFO

Title: 000159903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -687.975277752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5415 2.8955 0.4525 7.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5083 -67.8405 -98.1928 3.2673 3.1743 -1.3033

JOB |

Energies

Energy Value Units
SCF Done: -687.975272312 Eh
Zero-point correction 0.254347 Eh
Thermal correction to Energy 0.269582 Eh
Thermal correction to Enthalpy 0.270526 Eh
Thermal correction to Gibbs Free Energy 0.209742 Eh
Sum of electronic and zero-point Energies -687.720925 Eh
Sum of electronic and thermal Energies -687.705691 Eh
Sum of electronic and thermal Enthalpies -687.704746 Eh
Sum of electronic and thermal Free Energies -687.765530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0866 2.4348 0.0148 6.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7195 -68.1770 -98.3956 0.6971 0.0679 -0.0347

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