GENERAL INFO

Title: 000186375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1034.22999042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9546 -2.1315 1.2741 2.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7489 -128.2030 -143.9266 9.6180 -4.0015 -3.2312

JOB |

Energies

Energy Value Units
SCF Done: -1034.22999415 Eh
Zero-point correction 0.312868 Eh
Thermal correction to Energy 0.331267 Eh
Thermal correction to Enthalpy 0.332211 Eh
Thermal correction to Gibbs Free Energy 0.266343 Eh
Sum of electronic and zero-point Energies -1033.917126 Eh
Sum of electronic and thermal Energies -1033.898727 Eh
Sum of electronic and thermal Enthalpies -1033.897783 Eh
Sum of electronic and thermal Free Energies -1033.963651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9792 -2.1316 -1.2552 2.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6222 -128.0240 -143.8497 -9.2788 -3.8669 3.2990

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