GENERAL INFO

Title: 000264438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O
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: -1077.76134532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4798 1.4843 3.8342 4.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9690 -143.5739 -153.8764 10.4168 -5.6345 -0.8365

JOB |

Energies

Energy Value Units
SCF Done: -1077.76135445 Eh
Zero-point correction 0.395648 Eh
Thermal correction to Energy 0.418757 Eh
Thermal correction to Enthalpy 0.419701 Eh
Thermal correction to Gibbs Free Energy 0.340936 Eh
Sum of electronic and zero-point Energies -1077.365707 Eh
Sum of electronic and thermal Energies -1077.342598 Eh
Sum of electronic and thermal Enthalpies -1077.341654 Eh
Sum of electronic and thermal Free Energies -1077.420418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9480 2.0309 -3.4806 4.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6779 -136.3867 -154.3210 -3.8503 -5.3312 5.5547

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