GENERAL INFO

Title: 000060190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 21 Cl 1 N 4 O 1
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: -1831.94823061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2240 0.2310 1.2674 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7580 -201.2028 -206.2510 1.5936 5.9300 -9.6941

JOB |

Energies

Energy Value Units
SCF Done: -1831.94818973 Eh
Zero-point correction 0.419156 Eh
Thermal correction to Energy 0.447474 Eh
Thermal correction to Enthalpy 0.448418 Eh
Thermal correction to Gibbs Free Energy 0.357572 Eh
Sum of electronic and zero-point Energies -1831.529033 Eh
Sum of electronic and thermal Energies -1831.500716 Eh
Sum of electronic and thermal Enthalpies -1831.499772 Eh
Sum of electronic and thermal Free Energies -1831.590618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 0.0039 -1.2875 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3675 -188.4206 -207.1635 17.5962 -0.7666 -11.6267

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