GENERAL INFO

Title: 000292611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19P
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: -809.171835381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.0406 1.2233 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7996 -89.5846 -86.9187 2.0174 -0.8005 -1.2052

JOB |

Energies

Energy Value Units
SCF Done: -809.171832153 Eh
Zero-point correction 0.275981 Eh
Thermal correction to Energy 0.291461 Eh
Thermal correction to Enthalpy 0.292406 Eh
Thermal correction to Gibbs Free Energy 0.231035 Eh
Sum of electronic and zero-point Energies -808.895851 Eh
Sum of electronic and thermal Energies -808.880371 Eh
Sum of electronic and thermal Enthalpies -808.879427 Eh
Sum of electronic and thermal Free Energies -808.940797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 0.0108 1.2238 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8968 -89.5570 -86.7491 2.1409 0.6094 1.1175

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