GENERAL INFO

Title: 000213514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO2
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: -1208.49248275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 2.7983 -1.8110 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3865 -114.6417 -113.0136 3.2984 -0.7857 4.0602

JOB |

Energies

Energy Value Units
SCF Done: -1208.49243950 Eh
Zero-point correction 0.294208 Eh
Thermal correction to Energy 0.311833 Eh
Thermal correction to Enthalpy 0.312777 Eh
Thermal correction to Gibbs Free Energy 0.247054 Eh
Sum of electronic and zero-point Energies -1208.198232 Eh
Sum of electronic and thermal Energies -1208.180606 Eh
Sum of electronic and thermal Enthalpies -1208.179662 Eh
Sum of electronic and thermal Free Energies -1208.245386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4424 -3.2185 0.9252 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4201 -115.7809 -110.8843 -3.1297 -0.1118 2.6711

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