GENERAL INFO

Title: 000241601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.574778616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.3759 0.0051 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3780 -100.9687 -108.4809 0.0245 15.1952 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -842.574785807 Eh
Zero-point correction 0.254652 Eh
Thermal correction to Energy 0.271168 Eh
Thermal correction to Enthalpy 0.272112 Eh
Thermal correction to Gibbs Free Energy 0.207798 Eh
Sum of electronic and zero-point Energies -842.320134 Eh
Sum of electronic and thermal Energies -842.303618 Eh
Sum of electronic and thermal Enthalpies -842.302674 Eh
Sum of electronic and thermal Free Energies -842.366988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.3757 -0.0001 4.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6361 -101.5199 -107.2213 0.0001 14.2914 -0.0007

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