GENERAL INFO

Title: 000144806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 P 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: -575.974909755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 -0.4472 0.7520 1.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8814 -51.8370 -52.6384 2.2892 -3.7075 0.8434

JOB |

Energies

Energy Value Units
SCF Done: -575.974895354 Eh
Zero-point correction 0.145619 Eh
Thermal correction to Energy 0.155737 Eh
Thermal correction to Enthalpy 0.156681 Eh
Thermal correction to Gibbs Free Energy 0.109763 Eh
Sum of electronic and zero-point Energies -575.829276 Eh
Sum of electronic and thermal Energies -575.819158 Eh
Sum of electronic and thermal Enthalpies -575.818214 Eh
Sum of electronic and thermal Free Energies -575.865132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1565 0.0016 0.8857 1.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9124 -51.3053 -53.2913 0.0841 -4.0030 0.0403

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