GENERAL INFO

Title: 000187474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -955.536623607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8297 2.2659 0.3365 2.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9489 -146.3713 -129.4035 2.1996 0.0946 -0.6257

JOB |

Energies

Energy Value Units
SCF Done: -955.536635209 Eh
Zero-point correction 0.251873 Eh
Thermal correction to Energy 0.268416 Eh
Thermal correction to Enthalpy 0.269360 Eh
Thermal correction to Gibbs Free Energy 0.206895 Eh
Sum of electronic and zero-point Energies -955.284762 Eh
Sum of electronic and thermal Energies -955.268220 Eh
Sum of electronic and thermal Enthalpies -955.267275 Eh
Sum of electronic and thermal Free Energies -955.329741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 -2.2375 -0.3974 2.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0639 -146.2872 -129.4556 -3.5421 -0.0362 -1.0981

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