GENERAL INFO

Title: 000274262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO2
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: -1088.32353977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5064 2.4243 2.2076 4.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4984 -85.8410 -94.6467 -12.4953 6.9348 -0.4088

JOB |

Energies

Energy Value Units
SCF Done: -1088.32353408 Eh
Zero-point correction 0.164140 Eh
Thermal correction to Energy 0.176755 Eh
Thermal correction to Enthalpy 0.177699 Eh
Thermal correction to Gibbs Free Energy 0.124124 Eh
Sum of electronic and zero-point Energies -1088.159394 Eh
Sum of electronic and thermal Energies -1088.146779 Eh
Sum of electronic and thermal Enthalpies -1088.145835 Eh
Sum of electronic and thermal Free Energies -1088.199410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1848 -2.8919 1.9735 4.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1424 -83.5584 -94.3318 -10.8017 -6.9603 2.4693

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