GENERAL INFO

Title: 000196713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 5
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: -1072.63927153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7169 0.9948 1.7361 6.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4445 -160.8722 -132.6183 4.2916 -5.9788 5.5151

JOB |

Energies

Energy Value Units
SCF Done: -1072.63926164 Eh
Zero-point correction 0.341436 Eh
Thermal correction to Energy 0.362956 Eh
Thermal correction to Enthalpy 0.363900 Eh
Thermal correction to Gibbs Free Energy 0.290482 Eh
Sum of electronic and zero-point Energies -1072.297825 Eh
Sum of electronic and thermal Energies -1072.276306 Eh
Sum of electronic and thermal Enthalpies -1072.275361 Eh
Sum of electronic and thermal Free Energies -1072.348780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7283 0.9775 1.7082 6.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6098 -160.9117 -132.3988 4.6915 -6.1638 5.1317

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