GENERAL INFO

Title: 000074223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 22 O 4
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: -1455.34590910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4687 -1.1794 -1.5376 2.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1652 -187.6685 -186.5184 7.1922 -0.0422 13.2933

JOB |

Energies

Energy Value Units
SCF Done: -1455.34585116 Eh
Zero-point correction 0.429261 Eh
Thermal correction to Energy 0.456445 Eh
Thermal correction to Enthalpy 0.457389 Eh
Thermal correction to Gibbs Free Energy 0.366112 Eh
Sum of electronic and zero-point Energies -1454.916590 Eh
Sum of electronic and thermal Energies -1454.889406 Eh
Sum of electronic and thermal Enthalpies -1454.888462 Eh
Sum of electronic and thermal Free Energies -1454.979739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9031 0.5460 -1.4120 2.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0934 -183.8662 -193.4192 -11.0371 -9.2545 -0.4359

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