GENERAL INFO

Title: 000000898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 1 O 9 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: -1386.16927694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3228 4.0521 1.5035 4.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5788 -118.9273 -123.8923 18.5143 -22.0002 1.3933

JOB |

Energies

Energy Value Units
SCF Done: -1386.16924247 Eh
Zero-point correction 0.262040 Eh
Thermal correction to Energy 0.283615 Eh
Thermal correction to Enthalpy 0.284560 Eh
Thermal correction to Gibbs Free Energy 0.209888 Eh
Sum of electronic and zero-point Energies -1385.907202 Eh
Sum of electronic and thermal Energies -1385.885627 Eh
Sum of electronic and thermal Enthalpies -1385.884683 Eh
Sum of electronic and thermal Free Energies -1385.959354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1877 -4.0579 1.6803 4.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6025 -117.2463 -123.8455 21.1977 20.3424 -1.6940

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