GENERAL INFO

Title: 000089657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1297.07402192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2330 -4.7240 -0.1538 4.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8997 -148.4195 -116.3316 -8.3390 -0.3972 10.3863

JOB |

Energies

Energy Value Units
SCF Done: -1297.07400972 Eh
Zero-point correction 0.227416 Eh
Thermal correction to Energy 0.243671 Eh
Thermal correction to Enthalpy 0.244615 Eh
Thermal correction to Gibbs Free Energy 0.182501 Eh
Sum of electronic and zero-point Energies -1296.846594 Eh
Sum of electronic and thermal Energies -1296.830339 Eh
Sum of electronic and thermal Enthalpies -1296.829394 Eh
Sum of electronic and thermal Free Energies -1296.891509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9834 -4.2178 0.8199 4.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8624 -152.2012 -113.9437 -10.2353 -3.5792 -4.6036

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