GENERAL INFO

Title: 000266109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166092
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: -558.394332050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7706 1.3865 -0.0497 2.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7750 -72.0709 -87.7149 1.9482 -0.0591 -0.7303

JOB |

Energies

Energy Value Units
SCF Done: -558.394326855 Eh
Zero-point correction 0.246346 Eh
Thermal correction to Energy 0.258322 Eh
Thermal correction to Enthalpy 0.259266 Eh
Thermal correction to Gibbs Free Energy 0.208443 Eh
Sum of electronic and zero-point Energies -558.147981 Eh
Sum of electronic and thermal Energies -558.136005 Eh
Sum of electronic and thermal Enthalpies -558.135061 Eh
Sum of electronic and thermal Free Energies -558.185884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7921 1.3593 -0.0248 2.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9185 -72.0061 -87.7392 1.9956 -0.0496 -0.3895

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