GENERAL INFO

Title: 000231107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140347
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: -1150.49696117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 1.5413 1.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2583 -165.2247 -145.0061 -9.6669 -0.0008 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1150.49688291 Eh
Zero-point correction 0.358497 Eh
Thermal correction to Energy 0.378912 Eh
Thermal correction to Enthalpy 0.379856 Eh
Thermal correction to Gibbs Free Energy 0.309302 Eh
Sum of electronic and zero-point Energies -1150.138386 Eh
Sum of electronic and thermal Energies -1150.117971 Eh
Sum of electronic and thermal Enthalpies -1150.117027 Eh
Sum of electronic and thermal Free Energies -1150.187581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.5411 -0.0004 1.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9433 -144.9883 -164.5431 0.0015 10.3263 -0.0036

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