GENERAL INFO

Title: 000264953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N
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: -558.353976540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7217 0.9230 0.2149 1.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1716 -76.7693 -87.7994 2.6184 0.3930 -2.1402

JOB |

Energies

Energy Value Units
SCF Done: -558.353968576 Eh
Zero-point correction 0.244016 Eh
Thermal correction to Energy 0.256559 Eh
Thermal correction to Enthalpy 0.257503 Eh
Thermal correction to Gibbs Free Energy 0.205115 Eh
Sum of electronic and zero-point Energies -558.109953 Eh
Sum of electronic and thermal Energies -558.097410 Eh
Sum of electronic and thermal Enthalpies -558.096466 Eh
Sum of electronic and thermal Free Energies -558.148854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7478 -0.8836 0.2810 1.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2833 -76.5924 -88.1896 2.3066 0.1508 1.0184

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