GENERAL INFO

Title: 000115806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.199216885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2964 -0.5024 -0.8555 1.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3417 -63.2435 -70.2184 5.7688 1.9262 0.8339

JOB |

Energies

Energy Value Units
SCF Done: -444.199202153 Eh
Zero-point correction 0.225248 Eh
Thermal correction to Energy 0.237255 Eh
Thermal correction to Enthalpy 0.238199 Eh
Thermal correction to Gibbs Free Energy 0.186083 Eh
Sum of electronic and zero-point Energies -443.973954 Eh
Sum of electronic and thermal Energies -443.961947 Eh
Sum of electronic and thermal Enthalpies -443.961003 Eh
Sum of electronic and thermal Free Energies -444.013119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 0.5460 0.8132 1.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7538 -63.7167 -70.3787 -5.6688 -1.2998 0.2159

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