GENERAL INFO

Title: 000141468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -616.424843798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4075 1.5389 -0.0945 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0250 -57.5152 -62.1106 -4.4165 0.2707 0.3877

JOB |

Energies

Energy Value Units
SCF Done: -616.424818476 Eh
Zero-point correction 0.196812 Eh
Thermal correction to Energy 0.209420 Eh
Thermal correction to Enthalpy 0.210364 Eh
Thermal correction to Gibbs Free Energy 0.158534 Eh
Sum of electronic and zero-point Energies -616.228006 Eh
Sum of electronic and thermal Energies -616.215399 Eh
Sum of electronic and thermal Enthalpies -616.214455 Eh
Sum of electronic and thermal Free Energies -616.266284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4807 -1.2507 -0.1030 5.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1987 -57.0872 -62.0859 4.5346 -0.4023 0.2141

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