GENERAL INFO

Title: 000111015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1319.32247489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6949 1.5183 -0.0490 4.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3237 -120.5497 -135.8552 6.7721 -5.1218 -5.7295

JOB |

Energies

Energy Value Units
SCF Done: -1319.32243007 Eh
Zero-point correction 0.261892 Eh
Thermal correction to Energy 0.278300 Eh
Thermal correction to Enthalpy 0.279244 Eh
Thermal correction to Gibbs Free Energy 0.215483 Eh
Sum of electronic and zero-point Energies -1319.060538 Eh
Sum of electronic and thermal Energies -1319.044130 Eh
Sum of electronic and thermal Enthalpies -1319.043186 Eh
Sum of electronic and thermal Free Energies -1319.106947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8257 1.0279 0.0094 4.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6590 -116.8246 -137.9842 -8.7160 0.1568 -0.0980

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