GENERAL INFO

Title: 000250708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N
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: -442.977467297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9746 -0.8118 0.2751 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2666 -61.2342 -70.2167 0.1298 0.5987 0.3377

JOB |

Energies

Energy Value Units
SCF Done: -442.977467493 Eh
Zero-point correction 0.202525 Eh
Thermal correction to Energy 0.213705 Eh
Thermal correction to Enthalpy 0.214649 Eh
Thermal correction to Gibbs Free Energy 0.165274 Eh
Sum of electronic and zero-point Energies -442.774943 Eh
Sum of electronic and thermal Energies -442.763763 Eh
Sum of electronic and thermal Enthalpies -442.762819 Eh
Sum of electronic and thermal Free Energies -442.812193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 0.8204 -0.2341 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5692 -61.3220 -70.2018 -0.2643 -0.5075 0.5620

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