GENERAL INFO

Title: 000265700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O4
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: -997.515445187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3296 -1.7382 -0.7126 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0171 -129.1782 -127.0330 -4.9793 0.5176 1.9802

JOB |

Energies

Energy Value Units
SCF Done: -997.515454716 Eh
Zero-point correction 0.337600 Eh
Thermal correction to Energy 0.358142 Eh
Thermal correction to Enthalpy 0.359087 Eh
Thermal correction to Gibbs Free Energy 0.290345 Eh
Sum of electronic and zero-point Energies -997.177854 Eh
Sum of electronic and thermal Energies -997.157312 Eh
Sum of electronic and thermal Enthalpies -997.156368 Eh
Sum of electronic and thermal Free Energies -997.225110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3206 -1.7106 0.8141 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8404 -129.0928 -126.8756 4.6678 0.3417 -1.8841

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