GENERAL INFO

Title: 000084743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 O 3
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: -1187.56108648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 6.1243 -0.8040 6.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4198 -161.8071 -160.8435 0.9525 6.9043 0.2905

JOB |

Energies

Energy Value Units
SCF Done: -1187.56111235 Eh
Zero-point correction 0.353122 Eh
Thermal correction to Energy 0.375909 Eh
Thermal correction to Enthalpy 0.376853 Eh
Thermal correction to Gibbs Free Energy 0.296857 Eh
Sum of electronic and zero-point Energies -1187.207990 Eh
Sum of electronic and thermal Energies -1187.185204 Eh
Sum of electronic and thermal Enthalpies -1187.184259 Eh
Sum of electronic and thermal Free Energies -1187.264255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 6.1768 -0.0018 6.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5010 -162.0774 -160.7025 0.1135 7.0602 -0.0170

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