GENERAL INFO

Title: 000286345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O
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: -1075.35080514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0150 0.0256 -2.9506 4.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9530 -148.3998 -153.9151 0.1047 4.2503 -2.3323

JOB |

Energies

Energy Value Units
SCF Done: -1075.35074931 Eh
Zero-point correction 0.353061 Eh
Thermal correction to Energy 0.373494 Eh
Thermal correction to Enthalpy 0.374438 Eh
Thermal correction to Gibbs Free Energy 0.302772 Eh
Sum of electronic and zero-point Energies -1074.997688 Eh
Sum of electronic and thermal Energies -1074.977255 Eh
Sum of electronic and thermal Enthalpies -1074.976311 Eh
Sum of electronic and thermal Free Energies -1075.047977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0771 0.4487 -2.8297 4.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1462 -149.2398 -152.9469 0.7090 -4.7270 3.0552

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