GENERAL INFO

Title: 000267145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H16O
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: -1112.20661170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.6507 0.0002 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1048 -146.1885 -165.6387 -0.0011 2.7715 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1112.20660213 Eh
Zero-point correction 0.336787 Eh
Thermal correction to Energy 0.357190 Eh
Thermal correction to Enthalpy 0.358134 Eh
Thermal correction to Gibbs Free Energy 0.287325 Eh
Sum of electronic and zero-point Energies -1111.869815 Eh
Sum of electronic and thermal Energies -1111.849412 Eh
Sum of electronic and thermal Enthalpies -1111.848468 Eh
Sum of electronic and thermal Free Energies -1111.919278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.6507 0.0000 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9318 -146.0539 -165.8137 -0.0004 -1.3306 -0.0002

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