GENERAL INFO

Title: 000223837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H30O2
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: -1157.69755994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3461 -157.2188 -178.7246 4.2355 0.5474 0.7030

JOB |

Energies

Energy Value Units
SCF Done: -1157.69764789 Eh
Zero-point correction 0.482446 Eh
Thermal correction to Energy 0.512285 Eh
Thermal correction to Enthalpy 0.513229 Eh
Thermal correction to Gibbs Free Energy 0.422035 Eh
Sum of electronic and zero-point Energies -1157.215202 Eh
Sum of electronic and thermal Energies -1157.185363 Eh
Sum of electronic and thermal Enthalpies -1157.184419 Eh
Sum of electronic and thermal Free Energies -1157.275613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2156 -157.7819 -178.2806 -3.7552 0.9543 -3.1317

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