GENERAL INFO

Title: 000138745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1077.21171636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 1.9750 0.0028 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0453 -96.0402 -93.9525 0.0082 4.6502 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -1077.21173302 Eh
Zero-point correction 0.317847 Eh
Thermal correction to Energy 0.336777 Eh
Thermal correction to Enthalpy 0.337721 Eh
Thermal correction to Gibbs Free Energy 0.268911 Eh
Sum of electronic and zero-point Energies -1076.893886 Eh
Sum of electronic and thermal Energies -1076.874956 Eh
Sum of electronic and thermal Enthalpies -1076.874012 Eh
Sum of electronic and thermal Free Energies -1076.942822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0006 1.9750 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1394 -93.8581 -95.7690 -4.6688 0.0009 -0.0013

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