GENERAL INFO

Title: 000275830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H21Cl
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: -1614.21456952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.0027 -0.9137 2.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1875 -181.6738 -163.8379 0.0009 -0.0007 -3.1632

JOB |

Energies

Energy Value Units
SCF Done: -1614.21466957 Eh
Zero-point correction 0.411880 Eh
Thermal correction to Energy 0.433659 Eh
Thermal correction to Enthalpy 0.434603 Eh
Thermal correction to Gibbs Free Energy 0.362667 Eh
Sum of electronic and zero-point Energies -1613.802790 Eh
Sum of electronic and thermal Energies -1613.781010 Eh
Sum of electronic and thermal Enthalpies -1613.780066 Eh
Sum of electronic and thermal Free Energies -1613.852002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0477 0.8082 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1855 -181.4684 -163.4735 -0.0001 0.0000 -2.0205

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