GENERAL INFO

Title: 000298913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H30
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: -1159.59209385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6160 -1.0570 0.7522 1.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4881 -164.4954 -162.2044 0.0947 6.0964 0.4324

JOB |

Energies

Energy Value Units
SCF Done: -1159.59219926 Eh
Zero-point correction 0.508297 Eh
Thermal correction to Energy 0.532983 Eh
Thermal correction to Enthalpy 0.533927 Eh
Thermal correction to Gibbs Free Energy 0.452847 Eh
Sum of electronic and zero-point Energies -1159.083902 Eh
Sum of electronic and thermal Energies -1159.059216 Eh
Sum of electronic and thermal Enthalpies -1159.058272 Eh
Sum of electronic and thermal Free Energies -1159.139352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6649 1.0049 -0.7823 1.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6014 -164.6810 -162.0583 1.0151 -5.6611 0.9145

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