GENERAL INFO

Title: 000143218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -671.344247020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0678 -1.2067 -1.9555 2.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5760 -94.9326 -97.7005 -10.7640 -7.0563 -0.0889

JOB |

Energies

Energy Value Units
SCF Done: -671.344274295 Eh
Zero-point correction 0.240372 Eh
Thermal correction to Energy 0.253356 Eh
Thermal correction to Enthalpy 0.254300 Eh
Thermal correction to Gibbs Free Energy 0.198833 Eh
Sum of electronic and zero-point Energies -671.103903 Eh
Sum of electronic and thermal Energies -671.090918 Eh
Sum of electronic and thermal Enthalpies -671.089974 Eh
Sum of electronic and thermal Free Energies -671.145442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9145 2.3228 0.4334 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5461 -98.5318 -96.2272 -10.3111 -6.9903 -0.2511

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