GENERAL INFO

Title: 000263808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167398
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: -558.321529287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2369 -0.8181 2.1271 4.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5382 -75.2725 -85.5137 -3.7582 10.5132 0.6144

JOB |

Energies

Energy Value Units
SCF Done: -558.321538619 Eh
Zero-point correction 0.239373 Eh
Thermal correction to Energy 0.254060 Eh
Thermal correction to Enthalpy 0.255004 Eh
Thermal correction to Gibbs Free Energy 0.198346 Eh
Sum of electronic and zero-point Energies -558.082166 Eh
Sum of electronic and thermal Energies -558.067478 Eh
Sum of electronic and thermal Enthalpies -558.066534 Eh
Sum of electronic and thermal Free Energies -558.123193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1814 -0.7856 -2.2459 4.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8801 -75.1830 -86.1830 3.5921 11.1035 -0.6251

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