GENERAL INFO

Title: 000187475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111576
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: -955.536630628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8588 3.9270 -0.3105 5.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4555 -133.3081 -129.0883 10.6561 0.1423 2.2827

JOB |

Energies

Energy Value Units
SCF Done: -955.536637932 Eh
Zero-point correction 0.251823 Eh
Thermal correction to Energy 0.268354 Eh
Thermal correction to Enthalpy 0.269298 Eh
Thermal correction to Gibbs Free Energy 0.206924 Eh
Sum of electronic and zero-point Energies -955.284815 Eh
Sum of electronic and thermal Energies -955.268284 Eh
Sum of electronic and thermal Enthalpies -955.267340 Eh
Sum of electronic and thermal Free Energies -955.329714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8353 -3.9484 -0.3293 5.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4406 -133.1701 -129.1603 10.7615 -0.0915 -2.4926

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