GENERAL INFO

Title: 000246779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151444
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: -442.976435357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5334 -0.3394 0.2620 1.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0029 -61.5955 -70.1431 -1.0392 0.7537 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -442.976441178 Eh
Zero-point correction 0.201919 Eh
Thermal correction to Energy 0.213515 Eh
Thermal correction to Enthalpy 0.214459 Eh
Thermal correction to Gibbs Free Energy 0.162963 Eh
Sum of electronic and zero-point Energies -442.774522 Eh
Sum of electronic and thermal Energies -442.762926 Eh
Sum of electronic and thermal Enthalpies -442.761982 Eh
Sum of electronic and thermal Free Energies -442.813478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5369 0.3420 -0.2363 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0856 -61.6103 -70.1437 1.0628 -0.5926 0.3680

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