GENERAL INFO

Title: 000173169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 O 1
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: -1077.72351170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.2652 -0.0001 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4383 -148.8495 -140.7979 0.0127 3.9528 0.0344

JOB |

Energies

Energy Value Units
SCF Done: -1077.72353235 Eh
Zero-point correction 0.396213 Eh
Thermal correction to Energy 0.418016 Eh
Thermal correction to Enthalpy 0.418961 Eh
Thermal correction to Gibbs Free Energy 0.340324 Eh
Sum of electronic and zero-point Energies -1077.327320 Eh
Sum of electronic and thermal Energies -1077.305516 Eh
Sum of electronic and thermal Enthalpies -1077.304572 Eh
Sum of electronic and thermal Free Energies -1077.383208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.2652 -0.0015 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5834 -148.9324 -140.6500 0.0153 -3.9008 -0.0436

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