GENERAL INFO

Title: 000045860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1173.74402757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3134 2.1906 2.0988 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6376 -114.0632 -114.3885 4.3098 -7.0859 0.2579

JOB |

Energies

Energy Value Units
SCF Done: -1173.74405733 Eh
Zero-point correction 0.338118 Eh
Thermal correction to Energy 0.357334 Eh
Thermal correction to Enthalpy 0.358278 Eh
Thermal correction to Gibbs Free Energy 0.290463 Eh
Sum of electronic and zero-point Energies -1173.405939 Eh
Sum of electronic and thermal Energies -1173.386723 Eh
Sum of electronic and thermal Enthalpies -1173.385779 Eh
Sum of electronic and thermal Free Energies -1173.453595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5702 -2.6319 1.4314 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3860 -113.1391 -114.7703 1.8021 8.2049 0.1891

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