GENERAL INFO

Title: 000021125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 2 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: -1183.85112508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 -3.3102 -0.2550 3.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7656 -104.5186 -108.4138 -2.1936 -12.4531 -2.2464

JOB |

Energies

Energy Value Units
SCF Done: -1183.85115851 Eh
Zero-point correction 0.217489 Eh
Thermal correction to Energy 0.231383 Eh
Thermal correction to Enthalpy 0.232327 Eh
Thermal correction to Gibbs Free Energy 0.175178 Eh
Sum of electronic and zero-point Energies -1183.633670 Eh
Sum of electronic and thermal Energies -1183.619776 Eh
Sum of electronic and thermal Enthalpies -1183.618832 Eh
Sum of electronic and thermal Free Energies -1183.675981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1678 2.9031 -1.6096 3.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2076 -106.7947 -103.6539 7.5305 9.2572 -1.5554

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