GENERAL INFO

Title: 000251332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.623339343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6173 1.2813 -2.6928 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3250 -99.6570 -100.7750 -10.2076 7.4735 1.0488

JOB |

Energies

Energy Value Units
SCF Done: -804.623333785 Eh
Zero-point correction 0.252990 Eh
Thermal correction to Energy 0.267891 Eh
Thermal correction to Enthalpy 0.268835 Eh
Thermal correction to Gibbs Free Energy 0.208897 Eh
Sum of electronic and zero-point Energies -804.370344 Eh
Sum of electronic and thermal Energies -804.355443 Eh
Sum of electronic and thermal Enthalpies -804.354498 Eh
Sum of electronic and thermal Free Energies -804.414437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4577 -1.8399 2.3837 3.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5227 -100.2362 -100.9156 11.4192 -4.7991 1.8837

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