GENERAL INFO

Title: 000065919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 3 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: -1469.15662572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9677 3.4099 -2.6276 4.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3603 -146.5953 -147.8495 17.0327 -26.8464 2.9219

JOB |

Energies

Energy Value Units
SCF Done: -1469.15660836 Eh
Zero-point correction 0.322366 Eh
Thermal correction to Energy 0.343513 Eh
Thermal correction to Enthalpy 0.344457 Eh
Thermal correction to Gibbs Free Energy 0.268047 Eh
Sum of electronic and zero-point Energies -1468.834243 Eh
Sum of electronic and thermal Energies -1468.813096 Eh
Sum of electronic and thermal Enthalpies -1468.812152 Eh
Sum of electronic and thermal Free Energies -1468.888561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8080 -4.2586 -1.0008 4.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2129 -147.4270 -145.6617 27.2669 18.0603 -1.8635

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