GENERAL INFO

Title: 000271978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.691191308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9396 1.1207 0.2975 3.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5737 -83.2561 -105.3857 2.4398 1.2620 -5.2865

JOB |

Energies

Energy Value Units
SCF Done: -767.691204356 Eh
Zero-point correction 0.262700 Eh
Thermal correction to Energy 0.281224 Eh
Thermal correction to Enthalpy 0.282168 Eh
Thermal correction to Gibbs Free Energy 0.213321 Eh
Sum of electronic and zero-point Energies -767.428505 Eh
Sum of electronic and thermal Energies -767.409980 Eh
Sum of electronic and thermal Enthalpies -767.409036 Eh
Sum of electronic and thermal Free Energies -767.477884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8160 1.4138 -0.2365 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8596 -82.1050 -106.2782 -1.4450 0.5765 3.3018

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