GENERAL INFO

Title: 000209003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 2
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: -1283.41312250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9152 -2.5425 -0.7353 3.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1692 -130.2672 -127.3481 -6.6307 6.0439 3.7434

JOB |

Energies

Energy Value Units
SCF Done: -1283.41308104 Eh
Zero-point correction 0.282939 Eh
Thermal correction to Energy 0.301716 Eh
Thermal correction to Enthalpy 0.302660 Eh
Thermal correction to Gibbs Free Energy 0.232280 Eh
Sum of electronic and zero-point Energies -1283.130143 Eh
Sum of electronic and thermal Energies -1283.111365 Eh
Sum of electronic and thermal Enthalpies -1283.110421 Eh
Sum of electronic and thermal Free Energies -1283.180801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2459 2.9789 0.4981 3.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2050 -126.3148 -126.4207 7.4533 -6.7449 1.3787

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