GENERAL INFO

Title: 000184893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111976
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: -768.940641352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1312 -1.9644 1.3864 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6266 -87.5435 -106.8793 -12.2737 5.9706 4.0117

JOB |

Energies

Energy Value Units
SCF Done: -768.940631353 Eh
Zero-point correction 0.287418 Eh
Thermal correction to Energy 0.303966 Eh
Thermal correction to Enthalpy 0.304910 Eh
Thermal correction to Gibbs Free Energy 0.244827 Eh
Sum of electronic and zero-point Energies -768.653213 Eh
Sum of electronic and thermal Energies -768.636666 Eh
Sum of electronic and thermal Enthalpies -768.635721 Eh
Sum of electronic and thermal Free Energies -768.695804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1274 1.8013 1.6000 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1654 -87.0295 -107.5914 -11.5335 -7.1779 -1.9346

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