GENERAL INFO

Title: 000039956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 O 3
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: -1356.16671962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6337 3.5534 -0.9462 3.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4993 -127.9434 -127.3101 2.6760 -0.1386 1.9720

JOB |

Energies

Energy Value Units
SCF Done: -1356.16658850 Eh
Zero-point correction 0.241232 Eh
Thermal correction to Energy 0.258490 Eh
Thermal correction to Enthalpy 0.259434 Eh
Thermal correction to Gibbs Free Energy 0.194366 Eh
Sum of electronic and zero-point Energies -1355.925357 Eh
Sum of electronic and thermal Energies -1355.908099 Eh
Sum of electronic and thermal Enthalpies -1355.907154 Eh
Sum of electronic and thermal Free Energies -1355.972223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4866 -3.6892 -0.2710 3.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3684 -127.2931 -126.5768 1.3306 -0.3840 -1.3826

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