GENERAL INFO

Title: 000111099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18 O 2
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: -1302.73613053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5503 -143.5121 -192.2303 -16.0801 -13.2495 -3.0206

JOB |

Energies

Energy Value Units
SCF Done: -1302.73612012 Eh
Zero-point correction 0.381260 Eh
Thermal correction to Energy 0.404997 Eh
Thermal correction to Enthalpy 0.405941 Eh
Thermal correction to Gibbs Free Energy 0.326954 Eh
Sum of electronic and zero-point Energies -1302.354860 Eh
Sum of electronic and thermal Energies -1302.331123 Eh
Sum of electronic and thermal Enthalpies -1302.330179 Eh
Sum of electronic and thermal Free Energies -1302.409166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1658 -141.8131 -192.3134 11.4014 13.5517 -1.8270

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