GENERAL INFO

Title: 000276960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174357
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: -444.159851892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7953 -3.5156 -1.8445 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9676 -74.2509 -68.1517 6.2007 4.6480 -5.3687

JOB |

Energies

Energy Value Units
SCF Done: -444.159859326 Eh
Zero-point correction 0.225400 Eh
Thermal correction to Energy 0.236937 Eh
Thermal correction to Enthalpy 0.237881 Eh
Thermal correction to Gibbs Free Energy 0.187829 Eh
Sum of electronic and zero-point Energies -443.934459 Eh
Sum of electronic and thermal Energies -443.922922 Eh
Sum of electronic and thermal Enthalpies -443.921978 Eh
Sum of electronic and thermal Free Energies -443.972030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 -3.4087 2.0712 4.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5097 -74.3349 -68.9430 -5.5642 4.7076 5.9890

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