GENERAL INFO

Title: 000223507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO4
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: -1337.92916407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7811 -2.6405 -0.4746 5.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0414 -130.3491 -115.6396 -5.1990 -3.7109 6.5782

JOB |

Energies

Energy Value Units
SCF Done: -1337.92911844 Eh
Zero-point correction 0.223309 Eh
Thermal correction to Energy 0.240556 Eh
Thermal correction to Enthalpy 0.241500 Eh
Thermal correction to Gibbs Free Energy 0.174965 Eh
Sum of electronic and zero-point Energies -1337.705809 Eh
Sum of electronic and thermal Energies -1337.688562 Eh
Sum of electronic and thermal Enthalpies -1337.687618 Eh
Sum of electronic and thermal Free Energies -1337.754154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3733 -3.3072 -0.0493 5.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9552 -128.1609 -117.4997 6.8047 -2.3519 -8.0793

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