GENERAL INFO

Title: 000066033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -727.775590422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -1.2264 -0.0006 1.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8394 -95.6250 -96.3833 0.0027 0.6111 0.0231

JOB |

Energies

Energy Value Units
SCF Done: -727.775692321 Eh
Zero-point correction 0.276262 Eh
Thermal correction to Energy 0.292131 Eh
Thermal correction to Enthalpy 0.293076 Eh
Thermal correction to Gibbs Free Energy 0.229661 Eh
Sum of electronic and zero-point Energies -727.499430 Eh
Sum of electronic and thermal Energies -727.483561 Eh
Sum of electronic and thermal Enthalpies -727.482617 Eh
Sum of electronic and thermal Free Energies -727.546031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 -1.2267 0.0038 1.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4506 -95.3860 -96.7714 0.0062 2.0726 0.0201

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