GENERAL INFO

Title: 000291581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3
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: -766.588470479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1232 -1.4224 1.5227 2.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1926 -89.5499 -99.4679 -5.5967 1.8933 0.6736

JOB |

Energies

Energy Value Units
SCF Done: -766.588477500 Eh
Zero-point correction 0.244322 Eh
Thermal correction to Energy 0.260111 Eh
Thermal correction to Enthalpy 0.261055 Eh
Thermal correction to Gibbs Free Energy 0.199864 Eh
Sum of electronic and zero-point Energies -766.344156 Eh
Sum of electronic and thermal Energies -766.328367 Eh
Sum of electronic and thermal Enthalpies -766.327423 Eh
Sum of electronic and thermal Free Energies -766.388614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 -1.6644 1.2568 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8052 -91.5718 -99.3695 -5.6226 0.4522 2.7309

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