GENERAL INFO

Title: 000002878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 O 5 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: -1198.52212697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6747 1.0045 0.0927 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1892 -106.9282 -113.6883 -6.0501 18.1297 3.3815

JOB |

Energies

Energy Value Units
SCF Done: -1198.52210190 Eh
Zero-point correction 0.238172 Eh
Thermal correction to Energy 0.256924 Eh
Thermal correction to Enthalpy 0.257868 Eh
Thermal correction to Gibbs Free Energy 0.188486 Eh
Sum of electronic and zero-point Energies -1198.283930 Eh
Sum of electronic and thermal Energies -1198.265178 Eh
Sum of electronic and thermal Enthalpies -1198.264234 Eh
Sum of electronic and thermal Free Energies -1198.333616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 -1.0133 -0.0901 1.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2263 -106.2455 -115.4544 -3.2074 -18.5013 -2.5049

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