GENERAL INFO

Title: 000158152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -924.721840154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5272 -1.9909 2.8396 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6933 -128.4976 -114.3184 0.7776 -6.6744 13.0563

JOB |

Energies

Energy Value Units
SCF Done: -924.721830642 Eh
Zero-point correction 0.374526 Eh
Thermal correction to Energy 0.397893 Eh
Thermal correction to Enthalpy 0.398837 Eh
Thermal correction to Gibbs Free Energy 0.318133 Eh
Sum of electronic and zero-point Energies -924.347305 Eh
Sum of electronic and thermal Energies -924.323938 Eh
Sum of electronic and thermal Enthalpies -924.322994 Eh
Sum of electronic and thermal Free Energies -924.403697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1731 0.2693 -3.2955 3.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5841 -114.0851 -134.0309 4.5729 5.0948 8.3331

Report data Creative Commons License
This HTML file Creative Commons License