GENERAL INFO

Title: 000297591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N
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: -671.372019275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0173 0.7516 -0.2644 1.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8093 -82.4471 -105.9738 1.5571 -0.2685 -0.8847

JOB |

Energies

Energy Value Units
SCF Done: -671.372021096 Eh
Zero-point correction 0.242550 Eh
Thermal correction to Energy 0.254851 Eh
Thermal correction to Enthalpy 0.255795 Eh
Thermal correction to Gibbs Free Energy 0.204260 Eh
Sum of electronic and zero-point Energies -671.129471 Eh
Sum of electronic and thermal Energies -671.117170 Eh
Sum of electronic and thermal Enthalpies -671.116226 Eh
Sum of electronic and thermal Free Energies -671.167761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0122 -0.7588 0.2631 1.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8108 -82.4296 -105.9822 -1.6112 0.2696 -0.8177

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