GENERAL INFO

Title: 000148021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 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: -595.264207634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6616 -1.8877 -0.0557 2.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5041 -74.1506 -94.9268 -3.0183 -0.0166 0.6884

JOB |

Energies

Energy Value Units
SCF Done: -595.264204160 Eh
Zero-point correction 0.228150 Eh
Thermal correction to Energy 0.240877 Eh
Thermal correction to Enthalpy 0.241821 Eh
Thermal correction to Gibbs Free Energy 0.189239 Eh
Sum of electronic and zero-point Energies -595.036054 Eh
Sum of electronic and thermal Energies -595.023327 Eh
Sum of electronic and thermal Enthalpies -595.022383 Eh
Sum of electronic and thermal Free Energies -595.074965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6696 -1.8815 0.0005 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8539 -74.2647 -94.9499 -2.7660 -0.0001 -0.0013

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