GENERAL INFO

Title: 000223509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.69687221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0840 -1.2585 -0.0644 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0395 -92.6216 -113.9731 -12.3656 -0.3009 0.2232

JOB |

Energies

Energy Value Units
SCF Done: -1113.69687370 Eh
Zero-point correction 0.232806 Eh
Thermal correction to Energy 0.248266 Eh
Thermal correction to Enthalpy 0.249210 Eh
Thermal correction to Gibbs Free Energy 0.187883 Eh
Sum of electronic and zero-point Energies -1113.464067 Eh
Sum of electronic and thermal Energies -1113.448607 Eh
Sum of electronic and thermal Enthalpies -1113.447663 Eh
Sum of electronic and thermal Free Energies -1113.508991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0795 -1.2746 0.0065 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8783 -92.6280 -113.9803 12.6572 -0.0667 0.0080

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