GENERAL INFO

Title: 000271856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O5
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: -1266.56674188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3366 1.5078 -1.6113 4.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9191 -175.7407 -159.7082 -1.4221 -8.9822 -6.0971

JOB |

Energies

Energy Value Units
SCF Done: -1266.56682971 Eh
Zero-point correction 0.437588 Eh
Thermal correction to Energy 0.465862 Eh
Thermal correction to Enthalpy 0.466806 Eh
Thermal correction to Gibbs Free Energy 0.369985 Eh
Sum of electronic and zero-point Energies -1266.129242 Eh
Sum of electronic and thermal Energies -1266.100968 Eh
Sum of electronic and thermal Enthalpies -1266.100024 Eh
Sum of electronic and thermal Free Energies -1266.196845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3139 0.8896 -2.0568 4.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5075 -164.3612 -170.0174 -10.7178 -1.6341 -9.5727

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