GENERAL INFO

Title: 000290607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22ClNO2
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: -1705.62591642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0523 1.6452 -1.9112 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0641 -170.3177 -185.3543 7.6570 -9.2097 -0.0319

JOB |

Energies

Energy Value Units
SCF Done: -1705.62585412 Eh
Zero-point correction 0.414244 Eh
Thermal correction to Energy 0.440343 Eh
Thermal correction to Enthalpy 0.441287 Eh
Thermal correction to Gibbs Free Energy 0.355240 Eh
Sum of electronic and zero-point Energies -1705.211610 Eh
Sum of electronic and thermal Energies -1705.185511 Eh
Sum of electronic and thermal Enthalpies -1705.184567 Eh
Sum of electronic and thermal Free Energies -1705.270614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2631 -1.2716 1.8481 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2455 -167.7112 -185.7961 -9.0181 8.8040 0.1756

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