GENERAL INFO

Title: 000142609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 24 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: -1458.49009321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0026 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2933 -169.0331 -225.9394 0.0019 -0.0008 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1458.49009321 Eh
Zero-point correction 0.468356 Eh
Thermal correction to Energy 0.495784 Eh
Thermal correction to Enthalpy 0.496729 Eh
Thermal correction to Gibbs Free Energy 0.405541 Eh
Sum of electronic and zero-point Energies -1458.021738 Eh
Sum of electronic and thermal Energies -1457.994309 Eh
Sum of electronic and thermal Enthalpies -1457.993365 Eh
Sum of electronic and thermal Free Energies -1458.084552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0026 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2932 -169.0330 -225.9394 0.0006 0.0008 0.0034

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