GENERAL INFO

Title: 000178782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 3
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: -1318.06709965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1203 0.1027 -0.2893 4.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7301 -121.4329 -120.2948 -7.2615 9.1964 -5.7684

JOB |

Energies

Energy Value Units
SCF Done: -1318.06711657 Eh
Zero-point correction 0.235319 Eh
Thermal correction to Energy 0.252682 Eh
Thermal correction to Enthalpy 0.253626 Eh
Thermal correction to Gibbs Free Energy 0.188309 Eh
Sum of electronic and zero-point Energies -1317.831798 Eh
Sum of electronic and thermal Energies -1317.814435 Eh
Sum of electronic and thermal Enthalpies -1317.813490 Eh
Sum of electronic and thermal Free Energies -1317.878808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1261 -0.2001 0.0086 4.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5123 -115.5305 -126.7029 -11.4839 0.0654 -0.0253

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