GENERAL INFO

Title: 000165836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 7 O 1 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: -1647.29198172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5377 -5.1520 3.0503 6.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6732 -127.2410 -138.3601 5.8654 7.7317 5.2451

JOB |

Energies

Energy Value Units
SCF Done: -1647.29193648 Eh
Zero-point correction 0.238985 Eh
Thermal correction to Energy 0.259182 Eh
Thermal correction to Enthalpy 0.260126 Eh
Thermal correction to Gibbs Free Energy 0.186755 Eh
Sum of electronic and zero-point Energies -1647.052951 Eh
Sum of electronic and thermal Energies -1647.032755 Eh
Sum of electronic and thermal Enthalpies -1647.031811 Eh
Sum of electronic and thermal Free Energies -1647.105181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9986 -5.3643 -3.2552 6.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4391 -123.4047 -138.3168 -9.6582 6.2134 -4.4798

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