GENERAL INFO

Title: 000109701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1150.88241167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1109 1.1349 -0.9546 4.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6890 -159.5452 -126.4283 -2.9328 6.3169 5.5525

JOB |

Energies

Energy Value Units
SCF Done: -1150.88239655 Eh
Zero-point correction 0.369108 Eh
Thermal correction to Energy 0.391055 Eh
Thermal correction to Enthalpy 0.391999 Eh
Thermal correction to Gibbs Free Energy 0.317543 Eh
Sum of electronic and zero-point Energies -1150.513288 Eh
Sum of electronic and thermal Energies -1150.491341 Eh
Sum of electronic and thermal Enthalpies -1150.490397 Eh
Sum of electronic and thermal Free Energies -1150.564854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3135 -0.2569 -0.9818 4.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1901 -127.6301 -158.7367 4.4820 1.7100 8.0350

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