GENERAL INFO

Title: 000107699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1 O 4 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: -1012.78299673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1909 -0.9851 4.2510 4.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2716 -91.6656 -100.6347 -2.3143 8.6293 -0.8149

JOB |

Energies

Energy Value Units
SCF Done: -1012.78301044 Eh
Zero-point correction 0.283496 Eh
Thermal correction to Energy 0.303448 Eh
Thermal correction to Enthalpy 0.304392 Eh
Thermal correction to Gibbs Free Energy 0.229643 Eh
Sum of electronic and zero-point Energies -1012.499514 Eh
Sum of electronic and thermal Energies -1012.479562 Eh
Sum of electronic and thermal Enthalpies -1012.478618 Eh
Sum of electronic and thermal Free Energies -1012.553367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 -1.6749 -4.1498 4.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3680 -91.8752 -100.4045 0.7935 7.6149 -0.7587

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