GENERAL INFO

Title: 000260098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.786462657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1988 -0.2408 -0.1099 4.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2122 -89.4974 -106.6824 -0.5953 3.2163 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -689.786463553 Eh
Zero-point correction 0.275298 Eh
Thermal correction to Energy 0.287894 Eh
Thermal correction to Enthalpy 0.288839 Eh
Thermal correction to Gibbs Free Energy 0.237031 Eh
Sum of electronic and zero-point Energies -689.511165 Eh
Sum of electronic and thermal Energies -689.498569 Eh
Sum of electronic and thermal Enthalpies -689.497625 Eh
Sum of electronic and thermal Free Energies -689.549432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1819 -0.3554 0.2993 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3363 -89.5035 -106.8808 0.5743 2.4951 -0.7369

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