GENERAL INFO

Title: 000198168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 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: -1342.43423356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1233 2.4377 -0.2711 2.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3974 -174.4834 -179.3064 -4.0040 -15.8268 -0.7793

JOB |

Energies

Energy Value Units
SCF Done: -1342.43416687 Eh
Zero-point correction 0.433678 Eh
Thermal correction to Energy 0.460386 Eh
Thermal correction to Enthalpy 0.461330 Eh
Thermal correction to Gibbs Free Energy 0.373109 Eh
Sum of electronic and zero-point Energies -1342.000489 Eh
Sum of electronic and thermal Energies -1341.973781 Eh
Sum of electronic and thermal Enthalpies -1341.972837 Eh
Sum of electronic and thermal Free Energies -1342.061058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4136 -2.3876 0.3958 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2118 -170.8995 -180.5776 9.8514 14.1002 1.7585

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