GENERAL INFO

Title: 000075565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49143
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: -1455.34943840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0009 -0.3404 0.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4509 -181.7668 -192.8872 12.6025 0.0032 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1455.34929084 Eh
Zero-point correction 0.429273 Eh
Thermal correction to Energy 0.456404 Eh
Thermal correction to Enthalpy 0.457348 Eh
Thermal correction to Gibbs Free Energy 0.367541 Eh
Sum of electronic and zero-point Energies -1454.920018 Eh
Sum of electronic and thermal Energies -1454.892887 Eh
Sum of electronic and thermal Enthalpies -1454.891943 Eh
Sum of electronic and thermal Free Energies -1454.981750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 0.3399 0.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2155 -184.0068 -192.9210 -13.0743 0.0041 0.0023

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