GENERAL INFO

Title: 000279546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175343
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: -558.319318755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5117 4.3790 -1.3517 4.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9678 -98.6849 -77.5619 2.9677 2.1977 3.8978

JOB |

Energies

Energy Value Units
SCF Done: -558.319345646 Eh
Zero-point correction 0.239741 Eh
Thermal correction to Energy 0.254219 Eh
Thermal correction to Enthalpy 0.255163 Eh
Thermal correction to Gibbs Free Energy 0.197046 Eh
Sum of electronic and zero-point Energies -558.079605 Eh
Sum of electronic and thermal Energies -558.065127 Eh
Sum of electronic and thermal Enthalpies -558.064183 Eh
Sum of electronic and thermal Free Energies -558.122300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 4.6022 0.2908 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8624 -100.3310 -77.7327 -0.4742 2.9197 1.9129

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