GENERAL INFO

Title: 000037761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1133.27356278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2560 -2.1193 -2.3374 3.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7905 -103.1836 -106.4041 -3.2509 0.0940 -3.4105

JOB |

Energies

Energy Value Units
SCF Done: -1133.27372040 Eh
Zero-point correction 0.288446 Eh
Thermal correction to Energy 0.305059 Eh
Thermal correction to Enthalpy 0.306003 Eh
Thermal correction to Gibbs Free Energy 0.243728 Eh
Sum of electronic and zero-point Energies -1132.985274 Eh
Sum of electronic and thermal Energies -1132.968661 Eh
Sum of electronic and thermal Enthalpies -1132.967717 Eh
Sum of electronic and thermal Free Energies -1133.029992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7296 -1.6625 2.1974 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4112 -102.4372 -106.0977 -0.1486 0.1644 3.3282

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