GENERAL INFO

Title: 000145288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 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: -711.009113948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 0.4439 0.0060 0.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4928 -74.5390 -71.3202 -1.0031 -0.0185 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -711.009114450 Eh
Zero-point correction 0.243420 Eh
Thermal correction to Energy 0.256872 Eh
Thermal correction to Enthalpy 0.257816 Eh
Thermal correction to Gibbs Free Energy 0.204665 Eh
Sum of electronic and zero-point Energies -710.765694 Eh
Sum of electronic and thermal Energies -710.752243 Eh
Sum of electronic and thermal Enthalpies -710.751299 Eh
Sum of electronic and thermal Free Energies -710.804449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2101 -0.4428 0.0135 0.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4611 -74.6283 -71.3197 -0.9662 0.0347 0.0134

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