GENERAL INFO

Title: 000247597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO3
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: -1262.81657105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1903 2.5274 -4.2585 4.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6300 -108.2542 -120.2683 -6.1273 -0.4294 -1.6622

JOB |

Energies

Energy Value Units
SCF Done: -1262.81659882 Eh
Zero-point correction 0.218178 Eh
Thermal correction to Energy 0.235452 Eh
Thermal correction to Enthalpy 0.236396 Eh
Thermal correction to Gibbs Free Energy 0.170507 Eh
Sum of electronic and zero-point Energies -1262.598421 Eh
Sum of electronic and thermal Energies -1262.581147 Eh
Sum of electronic and thermal Enthalpies -1262.580202 Eh
Sum of electronic and thermal Free Energies -1262.646091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1198 2.7869 -3.9411 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6429 -103.0646 -120.7106 -5.4062 -2.6951 0.3600

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