GENERAL INFO

Title: 000256145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19Cl
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: -1422.74847505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -0.1939 -2.7452 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1723 -147.5540 -151.4743 -0.7336 0.8780 -4.3195

JOB |

Energies

Energy Value Units
SCF Done: -1422.74849390 Eh
Zero-point correction 0.356202 Eh
Thermal correction to Energy 0.377285 Eh
Thermal correction to Enthalpy 0.378229 Eh
Thermal correction to Gibbs Free Energy 0.304440 Eh
Sum of electronic and zero-point Energies -1422.392292 Eh
Sum of electronic and thermal Energies -1422.371209 Eh
Sum of electronic and thermal Enthalpies -1422.370265 Eh
Sum of electronic and thermal Free Energies -1422.444054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 -0.2587 2.7603 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4377 -146.1249 -152.1082 0.3363 -0.5064 -4.0430

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