GENERAL INFO

Title: 000226232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.976207854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 -0.6539 -2.6904 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2189 -97.0158 -103.7589 -1.3914 -0.6708 4.3425

JOB |

Energies

Energy Value Units
SCF Done: -768.976268391 Eh
Zero-point correction 0.291633 Eh
Thermal correction to Energy 0.307777 Eh
Thermal correction to Enthalpy 0.308721 Eh
Thermal correction to Gibbs Free Energy 0.245885 Eh
Sum of electronic and zero-point Energies -768.684635 Eh
Sum of electronic and thermal Energies -768.668492 Eh
Sum of electronic and thermal Enthalpies -768.667548 Eh
Sum of electronic and thermal Free Energies -768.730383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1035 1.7802 -2.1186 2.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3278 -95.0017 -105.7960 -1.3408 0.0816 0.1094

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