GENERAL INFO

Title: 000054743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 O 8
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: -1753.82117582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 2.1952 -5.0062 5.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1300 -163.2887 -149.1132 -5.5888 -16.5967 0.3525

JOB |

Energies

Energy Value Units
SCF Done: -1753.82110841 Eh
Zero-point correction 0.360618 Eh
Thermal correction to Energy 0.387923 Eh
Thermal correction to Enthalpy 0.388867 Eh
Thermal correction to Gibbs Free Energy 0.299514 Eh
Sum of electronic and zero-point Energies -1753.460490 Eh
Sum of electronic and thermal Energies -1753.433186 Eh
Sum of electronic and thermal Enthalpies -1753.432242 Eh
Sum of electronic and thermal Free Energies -1753.521595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4722 5.4209 0.5190 5.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4147 -147.5332 -161.7739 12.6138 -10.0377 -5.6170

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