GENERAL INFO

Title: 000223482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.61411327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1058 0.7518 2.4385 3.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6685 -111.4904 -100.7512 10.8029 4.1344 -5.0868

JOB |

Energies

Energy Value Units
SCF Done: -1149.61409502 Eh
Zero-point correction 0.207826 Eh
Thermal correction to Energy 0.222520 Eh
Thermal correction to Enthalpy 0.223464 Eh
Thermal correction to Gibbs Free Energy 0.164856 Eh
Sum of electronic and zero-point Energies -1149.406269 Eh
Sum of electronic and thermal Energies -1149.391575 Eh
Sum of electronic and thermal Enthalpies -1149.390631 Eh
Sum of electronic and thermal Free Energies -1149.449239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5504 -2.5785 1.3766 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8277 -108.1509 -101.7588 13.7673 3.6199 -6.2110

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