GENERAL INFO

Title: 000091835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 O 5
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: -1448.67501310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1901 2.9928 1.6802 4.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6781 -131.4176 -130.2640 -7.6260 -14.5808 2.4212

JOB |

Energies

Energy Value Units
SCF Done: -1448.67493907 Eh
Zero-point correction 0.268426 Eh
Thermal correction to Energy 0.290284 Eh
Thermal correction to Enthalpy 0.291228 Eh
Thermal correction to Gibbs Free Energy 0.213644 Eh
Sum of electronic and zero-point Energies -1448.406513 Eh
Sum of electronic and thermal Energies -1448.384655 Eh
Sum of electronic and thermal Enthalpies -1448.383711 Eh
Sum of electronic and thermal Free Energies -1448.461295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1581 3.2886 1.0502 4.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4068 -129.2626 -132.8396 15.8099 -4.8513 -2.1194

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