GENERAL INFO

Title: 000015362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -442.990356063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 0.0078 0.7961 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0102 -59.4983 -71.1927 -0.2552 -1.5125 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -442.990354210 Eh
Zero-point correction 0.205416 Eh
Thermal correction to Energy 0.214903 Eh
Thermal correction to Enthalpy 0.215847 Eh
Thermal correction to Gibbs Free Energy 0.171076 Eh
Sum of electronic and zero-point Energies -442.784938 Eh
Sum of electronic and thermal Energies -442.775451 Eh
Sum of electronic and thermal Enthalpies -442.774507 Eh
Sum of electronic and thermal Free Energies -442.819278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8364 -0.0032 0.7904 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2216 -59.5048 -71.2439 -0.2802 1.3068 -0.0038

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