GENERAL INFO

Title: 000074622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -805.779201651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8533 -1.8836 0.3380 2.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2121 -77.6703 -111.5436 -3.3424 0.1484 -5.2780

JOB |

Energies

Energy Value Units
SCF Done: -805.779208395 Eh
Zero-point correction 0.272206 Eh
Thermal correction to Energy 0.289545 Eh
Thermal correction to Enthalpy 0.290489 Eh
Thermal correction to Gibbs Free Energy 0.224117 Eh
Sum of electronic and zero-point Energies -805.507002 Eh
Sum of electronic and thermal Energies -805.489664 Eh
Sum of electronic and thermal Enthalpies -805.488719 Eh
Sum of electronic and thermal Free Energies -805.555092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 -1.9011 -0.0255 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3147 -76.8455 -112.3392 3.4336 -0.1219 -0.5154

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