GENERAL INFO

Title: 000133729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -922.377023999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 -4.1453 0.1796 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9217 -114.0785 -122.8273 -2.9219 -5.0819 -4.5928

JOB |

Energies

Energy Value Units
SCF Done: -922.377017673 Eh
Zero-point correction 0.336246 Eh
Thermal correction to Energy 0.354918 Eh
Thermal correction to Enthalpy 0.355862 Eh
Thermal correction to Gibbs Free Energy 0.290705 Eh
Sum of electronic and zero-point Energies -922.040772 Eh
Sum of electronic and thermal Energies -922.022099 Eh
Sum of electronic and thermal Enthalpies -922.021155 Eh
Sum of electronic and thermal Free Energies -922.086313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 4.1490 0.0529 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9399 -113.8862 -123.1388 -2.1527 5.3322 4.1631

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