GENERAL INFO

Title: 000190267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.884482171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.0570 -0.0006 1.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1353 -47.1579 -76.7394 0.0034 -1.2184 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -611.884485932 Eh
Zero-point correction 0.245287 Eh
Thermal correction to Energy 0.256509 Eh
Thermal correction to Enthalpy 0.257453 Eh
Thermal correction to Gibbs Free Energy 0.208423 Eh
Sum of electronic and zero-point Energies -611.639199 Eh
Sum of electronic and thermal Energies -611.627977 Eh
Sum of electronic and thermal Enthalpies -611.627033 Eh
Sum of electronic and thermal Free Energies -611.676063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3966 0.0000 0.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1146 -47.2578 -76.7600 0.0000 -0.3021 0.0000

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