GENERAL INFO

Title: 000121761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 1 O 1
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: -1172.55291451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8509 -0.7575 1.7965 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6705 -111.9661 -111.5895 3.8776 -0.0591 0.1348

JOB |

Energies

Energy Value Units
SCF Done: -1172.55294700 Eh
Zero-point correction 0.319346 Eh
Thermal correction to Energy 0.336447 Eh
Thermal correction to Enthalpy 0.337391 Eh
Thermal correction to Gibbs Free Energy 0.274344 Eh
Sum of electronic and zero-point Energies -1172.233601 Eh
Sum of electronic and thermal Energies -1172.216500 Eh
Sum of electronic and thermal Enthalpies -1172.215556 Eh
Sum of electronic and thermal Free Energies -1172.278603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8445 -1.3443 -1.4243 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4647 -111.1448 -111.4189 -2.8134 -1.0004 -0.4164

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