GENERAL INFO

Title: 000149548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -918.768266897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6067 1.7627 3.5118 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7636 -111.0278 -127.8294 8.3124 11.5720 0.1894

JOB |

Energies

Energy Value Units
SCF Done: -918.768269691 Eh
Zero-point correction 0.270952 Eh
Thermal correction to Energy 0.286880 Eh
Thermal correction to Enthalpy 0.287824 Eh
Thermal correction to Gibbs Free Energy 0.228316 Eh
Sum of electronic and zero-point Energies -918.497318 Eh
Sum of electronic and thermal Energies -918.481390 Eh
Sum of electronic and thermal Enthalpies -918.480446 Eh
Sum of electronic and thermal Free Energies -918.539954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8377 1.7813 -3.3181 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1768 -109.3300 -127.0257 -7.8360 10.9199 -0.6567

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