GENERAL INFO

Title: 000023584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 3
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: -768.949863236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5214 -1.4883 -0.9486 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6586 -97.7111 -103.5619 -8.6523 3.6092 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -768.949848435 Eh
Zero-point correction 0.286512 Eh
Thermal correction to Energy 0.305068 Eh
Thermal correction to Enthalpy 0.306013 Eh
Thermal correction to Gibbs Free Energy 0.237657 Eh
Sum of electronic and zero-point Energies -768.663337 Eh
Sum of electronic and thermal Energies -768.644780 Eh
Sum of electronic and thermal Enthalpies -768.643836 Eh
Sum of electronic and thermal Free Energies -768.712192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4998 1.4872 -1.0059 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0426 -97.6997 -103.3747 -8.6988 -3.7908 0.3265

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