GENERAL INFO

Title: 000097943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62322
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: -922.379817302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9089 -0.2606 1.2316 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2656 -117.6906 -120.9767 -12.2514 -8.0026 -1.1538

JOB |

Energies

Energy Value Units
SCF Done: -922.379830733 Eh
Zero-point correction 0.337768 Eh
Thermal correction to Energy 0.355721 Eh
Thermal correction to Enthalpy 0.356665 Eh
Thermal correction to Gibbs Free Energy 0.292681 Eh
Sum of electronic and zero-point Energies -922.042063 Eh
Sum of electronic and thermal Energies -922.024110 Eh
Sum of electronic and thermal Enthalpies -922.023165 Eh
Sum of electronic and thermal Free Energies -922.087150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9200 -0.2071 1.1977 5.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0292 -117.8954 -120.8723 -12.6184 -7.6091 -1.1523

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