GENERAL INFO

Title: 000246780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151443
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: -442.978783052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7419 0.3765 0.3425 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8740 -61.2188 -70.4053 0.8461 0.9591 0.0634

JOB |

Energies

Energy Value Units
SCF Done: -442.978787311 Eh
Zero-point correction 0.202615 Eh
Thermal correction to Energy 0.213857 Eh
Thermal correction to Enthalpy 0.214802 Eh
Thermal correction to Gibbs Free Energy 0.164502 Eh
Sum of electronic and zero-point Energies -442.776173 Eh
Sum of electronic and thermal Energies -442.764930 Eh
Sum of electronic and thermal Enthalpies -442.763986 Eh
Sum of electronic and thermal Free Energies -442.814285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7475 0.3634 -0.3091 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6949 -61.2490 -70.4067 -0.7975 0.7925 0.3417

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