GENERAL INFO

Title: 000155706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 1 O 4
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: -1394.44393709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6765 0.6360 -1.0718 3.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0717 -127.0485 -139.5243 6.7980 -0.9378 3.9541

JOB |

Energies

Energy Value Units
SCF Done: -1394.44394308 Eh
Zero-point correction 0.260853 Eh
Thermal correction to Energy 0.281265 Eh
Thermal correction to Enthalpy 0.282209 Eh
Thermal correction to Gibbs Free Energy 0.209497 Eh
Sum of electronic and zero-point Energies -1394.183090 Eh
Sum of electronic and thermal Energies -1394.162679 Eh
Sum of electronic and thermal Enthalpies -1394.161734 Eh
Sum of electronic and thermal Free Energies -1394.234446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8309 0.5773 0.2475 3.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5228 -140.5256 -126.5828 -2.2183 5.2476 -2.2455

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