GENERAL INFO

Title: 000264435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163116
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: -1077.75178813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2017 1.6850 2.3035 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5386 -149.8997 -151.3947 6.9660 2.9868 -5.1032

JOB |

Energies

Energy Value Units
SCF Done: -1077.75183805 Eh
Zero-point correction 0.395519 Eh
Thermal correction to Energy 0.418700 Eh
Thermal correction to Enthalpy 0.419644 Eh
Thermal correction to Gibbs Free Energy 0.340362 Eh
Sum of electronic and zero-point Energies -1077.356319 Eh
Sum of electronic and thermal Energies -1077.333138 Eh
Sum of electronic and thermal Enthalpies -1077.332194 Eh
Sum of electronic and thermal Free Energies -1077.411476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 -1.2169 -2.5888 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4765 -149.5867 -151.8157 -6.4062 -4.8829 -4.1283

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