GENERAL INFO

Title: 000299589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.610172891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0060 0.0012 0.0418 2.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0706 -95.5374 -96.7440 3.1947 -4.2664 -1.4186

JOB |

Energies

Energy Value Units
SCF Done: -687.610177261 Eh
Zero-point correction 0.241268 Eh
Thermal correction to Energy 0.255993 Eh
Thermal correction to Enthalpy 0.256937 Eh
Thermal correction to Gibbs Free Energy 0.199003 Eh
Sum of electronic and zero-point Energies -687.368910 Eh
Sum of electronic and thermal Energies -687.354184 Eh
Sum of electronic and thermal Enthalpies -687.353240 Eh
Sum of electronic and thermal Free Energies -687.411174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9972 0.1759 0.0770 2.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0037 -95.1641 -97.7436 2.2361 1.7634 0.0547

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