GENERAL INFO

Title: 000060164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 28 O 3
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: -1307.76723705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3720 1.4412 -0.7836 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7635 -158.7053 -186.2580 18.3038 3.0329 2.0282

JOB |

Energies

Energy Value Units
SCF Done: -1307.76723730 Eh
Zero-point correction 0.488471 Eh
Thermal correction to Energy 0.513642 Eh
Thermal correction to Enthalpy 0.514586 Eh
Thermal correction to Gibbs Free Energy 0.433452 Eh
Sum of electronic and zero-point Energies -1307.278766 Eh
Sum of electronic and thermal Energies -1307.253595 Eh
Sum of electronic and thermal Enthalpies -1307.252651 Eh
Sum of electronic and thermal Free Energies -1307.333785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3802 1.4141 -0.7874 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4993 -158.7975 -186.2770 18.4990 3.0840 1.9017

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