GENERAL INFO

Title: 000003791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1705
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: -804.613185879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0547 3.2960 -0.4584 6.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0381 -111.2097 -99.0961 9.9506 4.5167 1.0913

JOB |

Energies

Energy Value Units
SCF Done: -804.613144554 Eh
Zero-point correction 0.250643 Eh
Thermal correction to Energy 0.266773 Eh
Thermal correction to Enthalpy 0.267717 Eh
Thermal correction to Gibbs Free Energy 0.205008 Eh
Sum of electronic and zero-point Energies -804.362501 Eh
Sum of electronic and thermal Energies -804.346372 Eh
Sum of electronic and thermal Enthalpies -804.345427 Eh
Sum of electronic and thermal Free Energies -804.408136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1031 -3.0636 1.0993 6.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8438 -110.0120 -100.1303 -11.1762 -2.0767 3.4893

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