GENERAL INFO

Title: 000290148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182814
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: -767.774750147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7686 0.0293 -1.9099 3.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4308 -105.3316 -102.3080 1.8836 -9.4633 -2.3419

JOB |

Energies

Energy Value Units
SCF Done: -767.774718240 Eh
Zero-point correction 0.266522 Eh
Thermal correction to Energy 0.282174 Eh
Thermal correction to Enthalpy 0.283119 Eh
Thermal correction to Gibbs Free Energy 0.222735 Eh
Sum of electronic and zero-point Energies -767.508196 Eh
Sum of electronic and thermal Energies -767.492544 Eh
Sum of electronic and thermal Enthalpies -767.491600 Eh
Sum of electronic and thermal Free Energies -767.551983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7332 0.0816 1.9586 3.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9140 -105.5590 -102.5859 -1.5764 9.1116 -2.1406

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