GENERAL INFO

Title: 000139171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 P 2
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: -1072.43299299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 2.0588 2.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0179 -84.2987 -93.2842 -7.0977 -0.0010 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1072.43299360 Eh
Zero-point correction 0.229299 Eh
Thermal correction to Energy 0.244626 Eh
Thermal correction to Enthalpy 0.245570 Eh
Thermal correction to Gibbs Free Energy 0.186241 Eh
Sum of electronic and zero-point Energies -1072.203694 Eh
Sum of electronic and thermal Energies -1072.188368 Eh
Sum of electronic and thermal Enthalpies -1072.187424 Eh
Sum of electronic and thermal Free Energies -1072.246753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 2.0589 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1292 -84.1874 -93.6343 -7.0992 -0.0011 0.0010

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