GENERAL INFO

Title: 000270620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172712
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: -767.791144900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8207 -1.1913 1.1116 3.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9012 -98.8917 -102.7313 10.1762 12.0508 -2.2008

JOB |

Energies

Energy Value Units
SCF Done: -767.791132466 Eh
Zero-point correction 0.268608 Eh
Thermal correction to Energy 0.284274 Eh
Thermal correction to Enthalpy 0.285218 Eh
Thermal correction to Gibbs Free Energy 0.223955 Eh
Sum of electronic and zero-point Energies -767.522525 Eh
Sum of electronic and thermal Energies -767.506859 Eh
Sum of electronic and thermal Enthalpies -767.505915 Eh
Sum of electronic and thermal Free Energies -767.567177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8304 1.1855 -1.0931 3.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4161 -98.8940 -102.5587 -10.4687 -11.9381 -2.0485

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