GENERAL INFO

Title: 000170381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 26 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: -1307.44381089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.3686 0.0000 0.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5114 -163.9983 -197.8456 -0.0023 24.6851 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1307.44381090 Eh
Zero-point correction 0.464236 Eh
Thermal correction to Energy 0.491700 Eh
Thermal correction to Enthalpy 0.492644 Eh
Thermal correction to Gibbs Free Energy 0.402902 Eh
Sum of electronic and zero-point Energies -1306.979574 Eh
Sum of electronic and thermal Energies -1306.952111 Eh
Sum of electronic and thermal Enthalpies -1306.951167 Eh
Sum of electronic and thermal Free Energies -1307.040908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.3686 0.0000 0.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2143 -164.0103 -198.1423 -0.0015 24.4153 -0.0006

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