GENERAL INFO

Title: 000125540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 O 5
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: -1452.36811090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4661 -1.0609 1.2312 2.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2608 -150.3217 -131.1441 -18.6535 9.8819 -1.7661

JOB |

Energies

Energy Value Units
SCF Done: -1452.36809150 Eh
Zero-point correction 0.255494 Eh
Thermal correction to Energy 0.274799 Eh
Thermal correction to Enthalpy 0.275743 Eh
Thermal correction to Gibbs Free Energy 0.207435 Eh
Sum of electronic and zero-point Energies -1452.112597 Eh
Sum of electronic and thermal Energies -1452.093293 Eh
Sum of electronic and thermal Enthalpies -1452.092349 Eh
Sum of electronic and thermal Free Energies -1452.160657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5145 -1.0799 -1.1541 2.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4182 -151.1338 -131.4747 17.8044 8.7993 2.8183

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