GENERAL INFO

Title: 000153020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 O 1
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: -1082.51630280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9817 0.1431 -0.0926 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4689 -158.2308 -156.4416 3.2421 -3.9458 2.2749

JOB |

Energies

Energy Value Units
SCF Done: -1082.51617359 Eh
Zero-point correction 0.482595 Eh
Thermal correction to Energy 0.509127 Eh
Thermal correction to Enthalpy 0.510071 Eh
Thermal correction to Gibbs Free Energy 0.424348 Eh
Sum of electronic and zero-point Energies -1082.033578 Eh
Sum of electronic and thermal Energies -1082.007047 Eh
Sum of electronic and thermal Enthalpies -1082.006103 Eh
Sum of electronic and thermal Free Energies -1082.091826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9839 0.1470 -0.0183 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5547 -159.3819 -155.2335 -5.2875 0.2344 1.1774

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