GENERAL INFO

Title: 000270723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O3
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: -1231.60509247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -4.4571 4.2121 6.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6228 -177.0784 -170.8619 23.4153 -16.0611 7.4458

JOB |

Energies

Energy Value Units
SCF Done: -1231.60503079 Eh
Zero-point correction 0.473122 Eh
Thermal correction to Energy 0.499512 Eh
Thermal correction to Enthalpy 0.500456 Eh
Thermal correction to Gibbs Free Energy 0.412626 Eh
Sum of electronic and zero-point Energies -1231.131909 Eh
Sum of electronic and thermal Energies -1231.105519 Eh
Sum of electronic and thermal Enthalpies -1231.104575 Eh
Sum of electronic and thermal Free Energies -1231.192405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0447 4.3351 4.3113 6.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2088 -175.6373 -171.1685 24.3300 17.6446 -7.1489

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