GENERAL INFO

Title: 000148348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1356.42767370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4587 4.9879 -1.1475 5.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2676 -108.8565 -126.5714 -16.2010 -0.4485 -5.1710

JOB |

Energies

Energy Value Units
SCF Done: -1356.42767844 Eh
Zero-point correction 0.256367 Eh
Thermal correction to Energy 0.275017 Eh
Thermal correction to Enthalpy 0.275961 Eh
Thermal correction to Gibbs Free Energy 0.205798 Eh
Sum of electronic and zero-point Energies -1356.171311 Eh
Sum of electronic and thermal Energies -1356.152661 Eh
Sum of electronic and thermal Enthalpies -1356.151717 Eh
Sum of electronic and thermal Free Energies -1356.221880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2793 -4.9395 1.3887 5.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4445 -108.0044 -125.9434 13.3960 0.1517 -6.7308

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