GENERAL INFO

Title: 000228559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H28O5
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: -1419.89685387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 -2.1084 -0.1290 2.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5516 -176.4599 -184.3980 17.2732 -4.6984 -1.1201

JOB |

Energies

Energy Value Units
SCF Done: -1419.89681730 Eh
Zero-point correction 0.479313 Eh
Thermal correction to Energy 0.511055 Eh
Thermal correction to Enthalpy 0.511999 Eh
Thermal correction to Gibbs Free Energy 0.414875 Eh
Sum of electronic and zero-point Energies -1419.417505 Eh
Sum of electronic and thermal Energies -1419.385762 Eh
Sum of electronic and thermal Enthalpies -1419.384818 Eh
Sum of electronic and thermal Free Energies -1419.481942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9074 -2.0621 0.4329 2.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3175 -176.6784 -184.6247 -17.2314 -1.7085 -0.5143

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