GENERAL INFO

Title: 000231785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O
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: -1042.06988859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0704 2.4806 2.0355 3.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5879 -148.0072 -152.5832 -7.7397 -8.5296 -0.6186

JOB |

Energies

Energy Value Units
SCF Done: -1042.06979073 Eh
Zero-point correction 0.433562 Eh
Thermal correction to Energy 0.457141 Eh
Thermal correction to Enthalpy 0.458086 Eh
Thermal correction to Gibbs Free Energy 0.375823 Eh
Sum of electronic and zero-point Energies -1041.636229 Eh
Sum of electronic and thermal Energies -1041.612649 Eh
Sum of electronic and thermal Enthalpies -1041.611705 Eh
Sum of electronic and thermal Free Energies -1041.693968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0560 -2.2407 -2.2975 3.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6261 -148.1662 -152.5581 6.7843 10.0735 -0.2876

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