GENERAL INFO

Title: 000009372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 2
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: -1129.90632423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 -2.5370 0.8312 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8030 -112.7159 -95.7953 7.1678 -2.9127 6.5498

JOB |

Energies

Energy Value Units
SCF Done: -1129.90633019 Eh
Zero-point correction 0.236289 Eh
Thermal correction to Energy 0.251880 Eh
Thermal correction to Enthalpy 0.252824 Eh
Thermal correction to Gibbs Free Energy 0.189107 Eh
Sum of electronic and zero-point Energies -1129.670042 Eh
Sum of electronic and thermal Energies -1129.654450 Eh
Sum of electronic and thermal Enthalpies -1129.653506 Eh
Sum of electronic and thermal Free Energies -1129.717223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7756 2.4074 0.8557 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1638 -105.5676 -95.5300 9.9614 4.4304 -4.8124

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