GENERAL INFO

Title: 000219124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O2
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: -1152.85881200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0516 0.1002 2.5317 2.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2551 -154.8539 -151.8275 -4.2951 0.1788 0.1870

JOB |

Energies

Energy Value Units
SCF Done: -1152.85891199 Eh
Zero-point correction 0.400835 Eh
Thermal correction to Energy 0.424268 Eh
Thermal correction to Enthalpy 0.425212 Eh
Thermal correction to Gibbs Free Energy 0.344521 Eh
Sum of electronic and zero-point Energies -1152.458077 Eh
Sum of electronic and thermal Energies -1152.434644 Eh
Sum of electronic and thermal Enthalpies -1152.433700 Eh
Sum of electronic and thermal Free Energies -1152.514391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 -0.0090 -2.5337 2.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4280 -153.6873 -152.0245 4.8659 0.0906 0.0460

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