GENERAL INFO

Title: 000012109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1
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: -557.177583984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5712 -0.8688 -0.0812 1.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4025 -72.0781 -88.4194 -1.1152 -1.6530 0.1984

JOB |

Energies

Energy Value Units
SCF Done: -557.177580348 Eh
Zero-point correction 0.221611 Eh
Thermal correction to Energy 0.233027 Eh
Thermal correction to Enthalpy 0.233971 Eh
Thermal correction to Gibbs Free Energy 0.183414 Eh
Sum of electronic and zero-point Energies -556.955969 Eh
Sum of electronic and thermal Energies -556.944553 Eh
Sum of electronic and thermal Enthalpies -556.943609 Eh
Sum of electronic and thermal Free Energies -556.994167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5597 0.8756 0.0882 1.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4205 -72.0754 -88.4416 1.1839 1.5626 0.2233

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