GENERAL INFO

Title: 000293258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O2
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: -1156.45498504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 -0.0701 0.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7124 -172.2675 -167.6021 11.2562 0.0047 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1156.45499092 Eh
Zero-point correction 0.464099 Eh
Thermal correction to Energy 0.491748 Eh
Thermal correction to Enthalpy 0.492692 Eh
Thermal correction to Gibbs Free Energy 0.401578 Eh
Sum of electronic and zero-point Energies -1155.990892 Eh
Sum of electronic and thermal Energies -1155.963243 Eh
Sum of electronic and thermal Enthalpies -1155.962299 Eh
Sum of electronic and thermal Free Energies -1156.053412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 -0.0700 0.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8342 -172.1452 -167.6247 11.5428 0.0046 -0.0004

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