GENERAL INFO

Title: 000247925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.64275198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9204 -0.0510 -0.7490 1.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6813 -95.4622 -98.0162 5.2329 -4.1263 -3.7183

JOB |

Energies

Energy Value Units
SCF Done: -1075.64280768 Eh
Zero-point correction 0.227825 Eh
Thermal correction to Energy 0.242287 Eh
Thermal correction to Enthalpy 0.243232 Eh
Thermal correction to Gibbs Free Energy 0.184806 Eh
Sum of electronic and zero-point Energies -1075.414982 Eh
Sum of electronic and thermal Energies -1075.400520 Eh
Sum of electronic and thermal Enthalpies -1075.399576 Eh
Sum of electronic and thermal Free Energies -1075.458001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 0.7161 0.4544 1.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6952 -100.3842 -94.7244 0.4572 5.9308 0.5540

Report data Creative Commons License
This HTML file Creative Commons License