GENERAL INFO

Title: 000099998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1357.38446154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3828 1.7642 -3.1442 3.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0493 -121.2359 -124.2619 -17.7863 7.4550 0.3646

JOB |

Energies

Energy Value Units
SCF Done: -1357.38451061 Eh
Zero-point correction 0.264373 Eh
Thermal correction to Energy 0.283533 Eh
Thermal correction to Enthalpy 0.284477 Eh
Thermal correction to Gibbs Free Energy 0.212267 Eh
Sum of electronic and zero-point Energies -1357.120138 Eh
Sum of electronic and thermal Energies -1357.100978 Eh
Sum of electronic and thermal Enthalpies -1357.100034 Eh
Sum of electronic and thermal Free Energies -1357.172244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8208 2.0360 2.7297 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4477 -112.4076 -124.4393 13.9979 3.0930 -0.8670

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