GENERAL INFO

Title: 000258262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H23ClN2
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: -1610.56432174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5408 1.4951 1.4066 3.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4130 -180.1024 -175.7998 3.6443 14.6640 -7.2164

JOB |

Energies

Energy Value Units
SCF Done: -1610.56428235 Eh
Zero-point correction 0.420584 Eh
Thermal correction to Energy 0.446550 Eh
Thermal correction to Enthalpy 0.447494 Eh
Thermal correction to Gibbs Free Energy 0.358205 Eh
Sum of electronic and zero-point Energies -1610.143699 Eh
Sum of electronic and thermal Energies -1610.117733 Eh
Sum of electronic and thermal Enthalpies -1610.116788 Eh
Sum of electronic and thermal Free Energies -1610.206078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9671 -0.7693 1.1274 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1571 -177.1178 -174.2410 8.1259 -13.4590 -0.1090

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