GENERAL INFO

Title: 000223474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO
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: -1074.45733353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2734 2.4055 0.1302 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1301 -93.8738 -107.8850 9.8662 -0.4674 -0.1275

JOB |

Energies

Energy Value Units
SCF Done: -1074.45736186 Eh
Zero-point correction 0.204978 Eh
Thermal correction to Energy 0.218918 Eh
Thermal correction to Enthalpy 0.219862 Eh
Thermal correction to Gibbs Free Energy 0.162433 Eh
Sum of electronic and zero-point Energies -1074.252384 Eh
Sum of electronic and thermal Energies -1074.238444 Eh
Sum of electronic and thermal Enthalpies -1074.237499 Eh
Sum of electronic and thermal Free Energies -1074.294929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4086 -2.2141 -0.0074 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7687 -91.8822 -107.8935 9.0266 -0.0713 -0.0402

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