GENERAL INFO

Title: 000132111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.569523798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 -0.2559 -4.1108 4.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3059 -90.8339 -103.4634 1.1985 -20.0868 -6.9956

JOB |

Energies

Energy Value Units
SCF Done: -688.569532810 Eh
Zero-point correction 0.251199 Eh
Thermal correction to Energy 0.264962 Eh
Thermal correction to Enthalpy 0.265906 Eh
Thermal correction to Gibbs Free Energy 0.209414 Eh
Sum of electronic and zero-point Energies -688.318333 Eh
Sum of electronic and thermal Energies -688.304571 Eh
Sum of electronic and thermal Enthalpies -688.303627 Eh
Sum of electronic and thermal Free Energies -688.360119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 0.9537 -4.0229 4.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5475 -93.3275 -105.0377 -1.6453 19.1281 7.6010

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