GENERAL INFO

Title: 000281570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.76770763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7675 -2.6155 0.4359 3.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1713 -92.8405 -111.4250 -2.3656 1.6613 -2.6614

JOB |

Energies

Energy Value Units
SCF Done: -1129.76771277 Eh
Zero-point correction 0.223522 Eh
Thermal correction to Energy 0.238160 Eh
Thermal correction to Enthalpy 0.239104 Eh
Thermal correction to Gibbs Free Energy 0.182320 Eh
Sum of electronic and zero-point Energies -1129.544190 Eh
Sum of electronic and thermal Energies -1129.529552 Eh
Sum of electronic and thermal Enthalpies -1129.528608 Eh
Sum of electronic and thermal Free Energies -1129.585393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7734 -2.6456 0.0024 3.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9314 -90.8502 -111.8604 -3.0084 0.0169 -0.0202

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