GENERAL INFO

Title: 000009470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -687.594970829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7452 1.6628 0.6322 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0549 -91.7784 -92.4910 5.9986 -0.9965 -0.9455

JOB |

Energies

Energy Value Units
SCF Done: -687.594984034 Eh
Zero-point correction 0.242862 Eh
Thermal correction to Energy 0.256984 Eh
Thermal correction to Enthalpy 0.257929 Eh
Thermal correction to Gibbs Free Energy 0.199943 Eh
Sum of electronic and zero-point Energies -687.352122 Eh
Sum of electronic and thermal Energies -687.338000 Eh
Sum of electronic and thermal Enthalpies -687.337055 Eh
Sum of electronic and thermal Free Energies -687.395041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7400 -1.7218 0.4887 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1139 -91.8721 -92.3811 5.8169 1.3475 0.9147

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