GENERAL INFO

Title: 000265040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N
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: -634.469165523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 0.4287 -0.0040 0.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1940 -85.1503 -96.3550 -1.2704 -2.4839 4.9924

JOB |

Energies

Energy Value Units
SCF Done: -634.469139562 Eh
Zero-point correction 0.255791 Eh
Thermal correction to Energy 0.269254 Eh
Thermal correction to Enthalpy 0.270198 Eh
Thermal correction to Gibbs Free Energy 0.216019 Eh
Sum of electronic and zero-point Energies -634.213348 Eh
Sum of electronic and thermal Energies -634.199886 Eh
Sum of electronic and thermal Enthalpies -634.198942 Eh
Sum of electronic and thermal Free Energies -634.253120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 0.2586 0.1684 0.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4474 -85.5953 -97.7560 2.4116 -1.0796 -3.2356

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