GENERAL INFO

Title: 000297962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO2
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: -1190.03268769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7931 -1.0815 0.5314 3.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6470 -98.6906 -105.0629 -10.5901 -9.4988 5.5290

JOB |

Energies

Energy Value Units
SCF Done: -1190.03268366 Eh
Zero-point correction 0.260066 Eh
Thermal correction to Energy 0.277007 Eh
Thermal correction to Enthalpy 0.277951 Eh
Thermal correction to Gibbs Free Energy 0.212358 Eh
Sum of electronic and zero-point Energies -1189.772618 Eh
Sum of electronic and thermal Energies -1189.755677 Eh
Sum of electronic and thermal Enthalpies -1189.754733 Eh
Sum of electronic and thermal Free Energies -1189.820326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5852 0.3421 1.5674 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0531 -104.3824 -106.0111 -16.1610 -8.7399 3.1712

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