GENERAL INFO

Title: 000275040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O2
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: -1150.49593073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 3.7508 -0.0194 3.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9484 -173.4635 -149.0176 0.0059 -1.2127 0.1323

JOB |

Energies

Energy Value Units
SCF Done: -1150.49593109 Eh
Zero-point correction 0.355638 Eh
Thermal correction to Energy 0.378204 Eh
Thermal correction to Enthalpy 0.379148 Eh
Thermal correction to Gibbs Free Energy 0.300276 Eh
Sum of electronic and zero-point Energies -1150.140293 Eh
Sum of electronic and thermal Energies -1150.117728 Eh
Sum of electronic and thermal Enthalpies -1150.116783 Eh
Sum of electronic and thermal Free Energies -1150.195655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0028 -3.7508 3.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9395 -149.0255 -174.4488 -1.0600 0.0019 -0.0193

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