GENERAL INFO

Title: 000077002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.626626602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.7924 0.0007 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9174 -109.7954 -91.2183 -0.0073 -0.0016 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -804.626626604 Eh
Zero-point correction 0.251115 Eh
Thermal correction to Energy 0.267332 Eh
Thermal correction to Enthalpy 0.268277 Eh
Thermal correction to Gibbs Free Energy 0.200539 Eh
Sum of electronic and zero-point Energies -804.375511 Eh
Sum of electronic and thermal Energies -804.359294 Eh
Sum of electronic and thermal Enthalpies -804.358350 Eh
Sum of electronic and thermal Free Energies -804.426087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.7924 0.0001 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9173 -109.7332 -91.2183 0.0018 -0.0016 -0.0002

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