GENERAL INFO

Title: 000248797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.176049213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8687 -0.5852 0.3156 1.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9560 -67.7810 -66.3832 0.3856 -0.4497 -2.8771

JOB |

Energies

Energy Value Units
SCF Done: -444.176063571 Eh
Zero-point correction 0.225638 Eh
Thermal correction to Energy 0.236991 Eh
Thermal correction to Enthalpy 0.237935 Eh
Thermal correction to Gibbs Free Energy 0.187820 Eh
Sum of electronic and zero-point Energies -443.950425 Eh
Sum of electronic and thermal Energies -443.939073 Eh
Sum of electronic and thermal Enthalpies -443.938129 Eh
Sum of electronic and thermal Free Energies -443.988244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 -0.6835 -0.1597 1.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3020 -66.1262 -68.0484 -0.4611 -0.3619 2.8019

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