GENERAL INFO

Title: 000080589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50559
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: -804.628515103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4894 -1.4382 -0.0005 2.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2084 -111.6096 -100.8393 -6.5345 0.0025 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -804.628513989 Eh
Zero-point correction 0.251000 Eh
Thermal correction to Energy 0.267256 Eh
Thermal correction to Enthalpy 0.268200 Eh
Thermal correction to Gibbs Free Energy 0.202842 Eh
Sum of electronic and zero-point Energies -804.377514 Eh
Sum of electronic and thermal Energies -804.361258 Eh
Sum of electronic and thermal Enthalpies -804.360314 Eh
Sum of electronic and thermal Free Energies -804.425672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5023 -1.4249 0.0001 2.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6027 -111.4695 -100.8394 7.0393 0.0021 -0.0019

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