GENERAL INFO

Title: 000165619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1085.27166166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5748 -0.7702 3.9218 9.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0791 -98.4912 -103.2891 0.2609 6.2966 4.2748

JOB |

Energies

Energy Value Units
SCF Done: -1085.27162222 Eh
Zero-point correction 0.229002 Eh
Thermal correction to Energy 0.246655 Eh
Thermal correction to Enthalpy 0.247599 Eh
Thermal correction to Gibbs Free Energy 0.180554 Eh
Sum of electronic and zero-point Energies -1085.042621 Eh
Sum of electronic and thermal Energies -1085.024967 Eh
Sum of electronic and thermal Enthalpies -1085.024023 Eh
Sum of electronic and thermal Free Energies -1085.091068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6653 -0.5353 -3.7575 9.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2549 -97.4030 -104.7442 -2.1879 5.5613 -2.8477

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