GENERAL INFO

Title: 000247595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.97302546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9877 1.1982 -4.5715 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3618 -109.2744 -117.4123 -0.6044 -6.9538 1.9821

JOB |

Energies

Energy Value Units
SCF Done: -1152.97299235 Eh
Zero-point correction 0.258785 Eh
Thermal correction to Energy 0.276555 Eh
Thermal correction to Enthalpy 0.277499 Eh
Thermal correction to Gibbs Free Energy 0.211329 Eh
Sum of electronic and zero-point Energies -1152.714208 Eh
Sum of electronic and thermal Energies -1152.696437 Eh
Sum of electronic and thermal Enthalpies -1152.695493 Eh
Sum of electronic and thermal Free Energies -1152.761663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4124 -4.4265 1.3125 4.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8124 -114.9495 -109.1692 7.1397 -1.5431 0.8609

Report data Creative Commons License
This HTML file Creative Commons License