GENERAL INFO

Title: 000148873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 26 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: -1457.75680179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4906 0.0005 -0.0003 2.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6883 -161.2398 -193.8503 0.0003 0.0015 -6.1084

JOB |

Energies

Energy Value Units
SCF Done: -1457.75680924 Eh
Zero-point correction 0.474652 Eh
Thermal correction to Energy 0.505241 Eh
Thermal correction to Enthalpy 0.506185 Eh
Thermal correction to Gibbs Free Energy 0.411781 Eh
Sum of electronic and zero-point Energies -1457.282158 Eh
Sum of electronic and thermal Energies -1457.251569 Eh
Sum of electronic and thermal Enthalpies -1457.250624 Eh
Sum of electronic and thermal Free Energies -1457.345029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4905 0.0002 0.0004 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8355 -161.7027 -193.3878 -0.0015 0.0006 7.2238

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