GENERAL INFO

Title: 000078452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 3 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: -882.404235088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8726 0.7685 -0.9618 1.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3076 -86.5598 -86.5305 0.9193 -5.7277 6.6058

JOB |

Energies

Energy Value Units
SCF Done: -882.404239193 Eh
Zero-point correction 0.263959 Eh
Thermal correction to Energy 0.280892 Eh
Thermal correction to Enthalpy 0.281836 Eh
Thermal correction to Gibbs Free Energy 0.217151 Eh
Sum of electronic and zero-point Energies -882.140280 Eh
Sum of electronic and thermal Energies -882.123348 Eh
Sum of electronic and thermal Enthalpies -882.122403 Eh
Sum of electronic and thermal Free Energies -882.187089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8673 0.6046 1.0767 1.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6947 -84.4536 -88.7285 0.2472 -5.4251 -6.2688

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